2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide

C27H22ClN5O4S2 — CID 98413456

About 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide

2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide (PubChem CID 98413456) has the molecular formula C27H22ClN5O4S2 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
• PubChem CID: 98413456
• Molecular Formula: C27H22ClN5O4S2
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.08
• IUPAC Name: 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl
• InChI: InChI=1S/C27H22ClN5O4S2/c1-14-3-7-19-22(9-14)39-25-24(19)26(35)32(17-5-4-15(2)20(28)11-17)27(31-25)38-13-23(34)30-21-8-6-18(33(36)37)10-16(21)12-29/h4-6,8,10-11,14H,3,7,9,13H2,1-2H3,(H,30,34)/t14-/m1/s1
• InChIKey: CVRDPGVSIDHYDA-CQSZACIVSA-N
• XLogP: 6.04
• TPSA: 130.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide (CID 98413456) is 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl.

What is the InChIKey of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide?

The InChIKey is CVRDPGVSIDHYDA-CQSZACIVSA-N. The full InChI is InChI=1S/C27H22ClN5O4S2/c1-14-3-7-19-22(9-14)39-25-24(19)26(35)32(17-5-4-15(2)20(28)11-17)27(31-25)38-13-23(34)30-21-8-6-18(33(36)37)10-16(21)12-29/h4-6,8,10-11,14H,3,7,9,13H2,1-2H3,(H,30,34)/t14-/m1/s1.

What are the key properties of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide?

2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide has a molecular weight of 580.09 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide is sourced from PubChem (CID 98413456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).