ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol

C29H40N2O4S — CID 143524057

IUPACethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol
SMILESC=O.CC.CCCC1=Cc2ccc(O)cc2C=CC1.CNC1=C(C(=O)OC)CCC(c2nccs2)C1
InChIInChI=1S/C14H16O.C12H16N2O2S.C2H6.CH2O/c1-2-4-11-5-3-6-12-10-14(15)8-7-13(12)9-11;1-13-10-7-8(11-14-5-6-17-11)3-4-9(10)12(15)16-2;2*1-2/h3,6-10,15H,2,4-5H2,1H3;5-6,8,13H,3-4,7H2,1-2H3;1-2H3;1H2
InChIKeyPYXILRPMBQSCDQ-UHFFFAOYSA-N
MW512.72 g/mol
LogP6.89
Rot. Bonds5

About ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol

ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol (PubChem CID 143524057) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Nameethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol
PubChem CID143524057
Molecular FormulaC29H40N2O4S
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Nameethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol
SMILESC=O.CC.CCCC1=Cc2ccc(O)cc2C=CC1.CNC1=C(C(=O)OC)CCC(c2nccs2)C1
InChIInChI=1S/C14H16O.C12H16N2O2S.C2H6.CH2O/c1-2-4-11-5-3-6-12-10-14(15)8-7-13(12)9-11;1-13-10-7-8(11-14-5-6-17-11)3-4-9(10)12(15)16-2;2*1-2/h3,6-10,15H,2,4-5H2,1H3;5-6,8,13H,3-4,7H2,1-2H3;1-2H3;1H2
InChIKeyPYXILRPMBQSCDQ-UHFFFAOYSA-N
XLogP6.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate
CID 143524058
3-(4-hydroxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 136531042
methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate
CID 69090806
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
CID 169198353
ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 123485807
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
2-(3,4-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110289792
(4-methylpiperazin-1-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 143718408
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 56532952
(3,5-dimethoxyphenyl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110289762
methyl 6-[ethyl(methylamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757207

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol?
The IUPAC name of ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol (CID 143524057) is ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol?
The canonical SMILES for ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol is C=O.CC.CCCC1=Cc2ccc(O)cc2C=CC1.CNC1=C(C(=O)OC)CCC(c2nccs2)C1.
What is the InChIKey of ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol?
The InChIKey is PYXILRPMBQSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C12H16N2O2S.C2H6.CH2O/c1-2-4-11-5-3-6-12-10-14(15)8-7-13(12)9-11;1-13-10-7-8(11-14-5-6-17-11)3-4-9(10)12(15)16-2;2*1-2/h3,6-10,15H,2,4-5H2,1H3;5-6,8,13H,3-4,7H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol?
ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol has a molecular weight of 512.72 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate;6-propyl-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 143524057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).