2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide

C20H18N4O4S — CID 168665553

IUPAC2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3c(-c3ccco3)c2CO1
InChIInChI=1S/C20H18N4O4S/c1-20(2)6-11-10(8-28-20)14(12-4-3-5-27-12)15-16-17(29-18(15)23-11)19(26)24(9-22-16)7-13(21)25/h3-5,9H,6-8H2,1-2H3,(H2,21,25)
InChIKeyLTZVVLVVUKSSNG-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.60
Rot. Bonds3

About 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide

2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide (PubChem CID 168665553) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide.

Molecular Properties

Compound Name2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide
PubChem CID168665553
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3c(-c3ccco3)c2CO1
InChIInChI=1S/C20H18N4O4S/c1-20(2)6-11-10(8-28-20)14(12-4-3-5-27-12)15-16-17(29-18(15)23-11)19(26)24(9-22-16)7-13(21)25/h3-5,9H,6-8H2,1-2H3,(H2,21,25)
InChIKeyLTZVVLVVUKSSNG-UHFFFAOYSA-N
XLogP2.60
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide with MolForge

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Related Compounds

14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen
CID 156739220
2-[8-(furan-2-yl)-4,4-dimethyl-13-oxo-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl]-N-phenylacetamide
CID 42537121
13-(4-ethylpiperazin-1-yl)-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 4545677
N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
CID 1386483
8-(furan-2-yl)-4,4,14-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 42535471
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 1414339
13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 3819682
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115
14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655022
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 1385345
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743

Frequently Asked Questions

What is the IUPAC name of 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide?
The IUPAC name of 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide (CID 168665553) is 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide.
What is the SMILES notation for 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide?
The canonical SMILES for 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide is CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3c(-c3ccco3)c2CO1.
What is the InChIKey of 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide?
The InChIKey is LTZVVLVVUKSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-20(2)6-11-10(8-28-20)14(12-4-3-5-27-12)15-16-17(29-18(15)23-11)19(26)24(9-22-16)7-13(21)25/h3-5,9H,6-8H2,1-2H3,(H2,21,25).
What are the key properties of 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide?
2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide has a molecular weight of 410.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide is sourced from PubChem (CID 168665553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).