(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate

C90H108O23S7 — CID 159428524

IUPAC(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccc(C)s2)CCOC1.C=C(C)C(=O)OC1(c2ccco2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCC(=O)CC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1C.C=C(C)C(=O)OC1(c2cccs2)CCOCC1.C=C(C)C(=O)OC1(c2cccs2)CCS(=O)(=O)CC1
InChIInChI=1S/C14H16O3S.C13H16O4S2.3C13H16O3S.C12H14O4.C12H14O3S/c1-10(2)13(16)17-14(12-4-3-9-18-12)7-5-11(15)6-8-14;1-10(2)12(14)17-13(11-4-3-7-18-11)5-8-19(15,16)9-6-13;1-9(2)12(14)16-13(6-7-15-8-13)11-5-4-10(3)17-11;1-9(2)12(14)16-13(6-7-15-10(13)3)11-5-4-8-17-11;1-10(2)12(14)16-13(5-7-15-8-6-13)11-4-3-9-17-11;1-9(2)11(13)16-12(5-7-14-8-12)10-4-3-6-15-10;1-9(2)11(13)15-12(5-6-14-8-12)10-4-3-7-16-10/h3-4,9H,1,5-8H2,2H3;3-4,7H,1,5-6,8-9H2,2H3;4-5H,1,6-8H2,2-3H3;4-5,8,10H,1,6-7H2,2-3H3;3-4,9H,1,5-8H2,2H3;3-4,6H,1,5,7-8H2,2H3;3-4,7H,1,5-6,8H2,2H3
InChIKeyLQRKMJBUDMCOSS-UHFFFAOYSA-N
MW1782.30 g/mol
LogP18.51
Rot. Bonds21

About (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate

(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 159428524) has the molecular formula C90H108O23S7 and a molecular weight of 1782.30 g/mol. Its IUPAC name is (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate
PubChem CID159428524
Molecular FormulaC90H108O23S7
Molecular Weight1782.30 g/mol
Exact Mass1780.53
IUPAC Name(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccc(C)s2)CCOC1.C=C(C)C(=O)OC1(c2ccco2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCC(=O)CC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1C.C=C(C)C(=O)OC1(c2cccs2)CCOCC1.C=C(C)C(=O)OC1(c2cccs2)CCS(=O)(=O)CC1
InChIInChI=1S/C14H16O3S.C13H16O4S2.3C13H16O3S.C12H14O4.C12H14O3S/c1-10(2)13(16)17-14(12-4-3-9-18-12)7-5-11(15)6-8-14;1-10(2)12(14)17-13(11-4-3-7-18-11)5-8-19(15,16)9-6-13;1-9(2)12(14)16-13(6-7-15-8-13)11-5-4-10(3)17-11;1-9(2)12(14)16-13(6-7-15-10(13)3)11-5-4-8-17-11;1-10(2)12(14)16-13(5-7-15-8-6-13)11-4-3-9-17-11;1-9(2)11(13)16-12(5-7-14-8-12)10-4-3-6-15-10;1-9(2)11(13)15-12(5-6-14-8-12)10-4-3-7-16-10/h3-4,9H,1,5-8H2,2H3;3-4,7H,1,5-6,8-9H2,2H3;4-5H,1,6-8H2,2-3H3;4-5,8,10H,1,6-7H2,2-3H3;3-4,9H,1,5-8H2,2H3;3-4,6H,1,5,7-8H2,2H3;3-4,7H,1,5-6,8H2,2H3
InChIKeyLQRKMJBUDMCOSS-UHFFFAOYSA-N
XLogP18.51
TPSA294.60 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.30
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate
CID 138534197
[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 158372100
[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
CID 161401597
[2-(1-ethenyl-2-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[1-oxo-1-(1-phenylcyclohexyl)oxypropan-2-yl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 159082773
[1-(5-iodothiophen-2-yl)cyclopentyl] 2-methylprop-2-enoate
CID 170084314
4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol
CID 158746243
(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475201
3-thiophen-2-yloxolan-3-ol
CID 63331558
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-fluorophenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(furan-2-yl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(4-phenyloxan-4-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421414
N-(4-methyl-1,3-thiazol-2-yl)-4-thiophen-2-yloxane-4-carboxamide
CID 7243534
2-(3-thiophen-2-yloxolan-3-yl)acetic acid
CID 83821135
3-methyl-4-(5-methylthiophen-2-yl)oxan-4-ol
CID 126975005

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate (CID 159428524) is (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccc(C)s2)CCOC1.C=C(C)C(=O)OC1(c2ccco2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCC(=O)CC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1.C=C(C)C(=O)OC1(c2cccs2)CCOC1C.C=C(C)C(=O)OC1(c2cccs2)CCOCC1.C=C(C)C(=O)OC1(c2cccs2)CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is LQRKMJBUDMCOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S.C13H16O4S2.3C13H16O3S.C12H14O4.C12H14O3S/c1-10(2)13(16)17-14(12-4-3-9-18-12)7-5-11(15)6-8-14;1-10(2)12(14)17-13(11-4-3-7-18-11)5-8-19(15,16)9-6-13;1-9(2)12(14)16-13(6-7-15-8-13)11-5-4-10(3)17-11;1-9(2)12(14)16-13(6-7-15-10(13)3)11-5-4-8-17-11;1-10(2)12(14)16-13(5-7-15-8-6-13)11-4-3-9-17-11;1-9(2)11(13)16-12(5-7-14-8-12)10-4-3-6-15-10;1-9(2)11(13)15-12(5-6-14-8-12)10-4-3-7-16-10/h3-4,9H,1,5-8H2,2H3;3-4,7H,1,5-6,8-9H2,2H3;4-5H,1,6-8H2,2-3H3;4-5,8,10H,1,6-7H2,2-3H3;3-4,9H,1,5-8H2,2H3;3-4,6H,1,5,7-8H2,2H3;3-4,7H,1,5-6,8H2,2H3.
What are the key properties of (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate?
(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1782.30 g/mol, XLogP of 18.51, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159428524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).