4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C31H27N5O3S4 — CID 53265214

About 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 53265214) has the molecular formula C31H27N5O3S4 and a molecular weight of 645.86 g/mol. Its IUPAC name is 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
• PubChem CID: 53265214
• Molecular Formula: C31H27N5O3S4
• Molecular Weight: 645.86 g/mol
• Exact Mass: 645.10
• IUPAC Name: 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C(=O)Nc3ccccc3)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C31H27N5O3S4/c1-2-17-35-29(39)24-21-15-9-10-16-22(21)42-28(24)34-30(35)41-18-23(37)33-26-25(27(38)32-19-11-5-3-6-12-19)43-31(40)36(26)20-13-7-4-8-14-20/h2-8,11-14H,1,9-10,15-18H2,(H,32,38)(H,33,37)
• InChIKey: YDXNERMUBOTACR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.86
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 53265214) is 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(SCC(=O)Nc2c(C(=O)Nc3ccccc3)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?

The InChIKey is YDXNERMUBOTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S4/c1-2-17-35-29(39)24-21-15-9-10-16-22(21)42-28(24)34-30(35)41-18-23(37)33-26-25(27(38)32-19-11-5-3-6-12-19)43-31(40)36(26)20-13-7-4-8-14-20/h2-8,11-14H,1,9-10,15-18H2,(H,32,38)(H,33,37).

What are the key properties of 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?

4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 645.86 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53265214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).