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

C29H30ClN3O2S2 — CID 2383324

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

2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2383324) has the molecular formula C29H30ClN3O2S2 and a molecular weight of 552.17 g/mol. Its IUPAC name is 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 2383324
• Molecular Formula: C29H30ClN3O2S2
• Molecular Weight: 552.17 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl
• InChI: InChI=1S/C29H30ClN3O2S2/c1-16(2)19-7-9-20(10-8-19)31-25(34)15-36-29-32-27-26(22-12-5-17(3)13-24(22)37-27)28(35)33(29)21-11-6-18(4)23(30)14-21/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,31,34)/t17-/m0/s1
• InChIKey: YSGFYZMOTNRFKE-KRWDZBQOSA-N
• XLogP: 7.39
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.17
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2383324) is 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl.

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

The InChIKey is YSGFYZMOTNRFKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClN3O2S2/c1-16(2)19-7-9-20(10-8-19)31-25(34)15-36-29-32-27-26(22-12-5-17(3)13-24(22)37-27)28(35)33(29)21-11-6-18(4)23(30)14-21/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,31,34)/t17-/m0/s1.

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

2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 552.17 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2383324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).