ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H27N3O4S3 — CID 4829859

About ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4829859) has the molecular formula C31H27N3O4S3 and a molecular weight of 601.78 g/mol. Its IUPAC name is ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4829859
• Molecular Formula: C31H27N3O4S3
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.12
• IUPAC Name: ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)sc2c1CCC2
• InChI: InChI=1S/C31H27N3O4S3/c1-3-38-30(37)25-21-15-10-16-22(21)41-27(25)32-23(35)17-39-31-33-28-26(29(36)34(31)20-13-8-5-9-14-20)24(18(2)40-28)19-11-6-4-7-12-19/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,32,35)
• InChIKey: KLIQDTMUUUTKTO-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4829859) is ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is KLIQDTMUUUTKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S3/c1-3-38-30(37)25-21-15-10-16-22(21)41-27(25)32-23(35)17-39-31-33-28-26(29(36)34(31)20-13-8-5-9-14-20)24(18(2)40-28)19-11-6-4-7-12-19/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,32,35).

What are the key properties of ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 601.78 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4829859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).