2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C26H26ClN3O2S2 — CID 40977013

About 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 40977013) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 40977013
• Molecular Formula: C26H26ClN3O2S2
• Molecular Weight: 512.10 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1
• InChI: InChI=1S/C26H26ClN3O2S2/c1-15-6-5-7-18(12-15)30-25(32)23-19-8-3-4-9-21(19)34-24(23)29-26(30)33-14-22(31)28-17-11-10-16(2)20(27)13-17/h5-7,10-13,19,21H,3-4,8-9,14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1
• InChIKey: CXIZZUAIKKOARU-FPOVZHCZSA-N
• XLogP: 6.37
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.10
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 40977013) is 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1.

What is the InChIKey of 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is CXIZZUAIKKOARU-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-15-6-5-7-18(12-15)30-25(32)23-19-8-3-4-9-21(19)34-24(23)29-26(30)33-14-22(31)28-17-11-10-16(2)20(27)13-17/h5-7,10-13,19,21H,3-4,8-9,14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1.

What are the key properties of 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 512.10 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 40977013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).