3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide

C24H29N3O2S — CID 135733151

About 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide

3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 135733151) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

• Compound Name: 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
• PubChem CID: 135733151
• Molecular Formula: C24H29N3O2S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.20
• IUPAC Name: 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
• SMILES: CC[C@@H](CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)c1ccccc1
• InChI: InChI=1S/C24H29N3O2S/c1-3-16(17-7-5-4-6-8-17)14-25-21(28)12-11-20-26-23(29)22-18-10-9-15(2)13-19(18)30-24(22)27-20/h4-8,15-16H,3,9-14H2,1-2H3,(H,25,28)(H,26,27,29)/t15-,16+/m1/s1
• InChIKey: HDKQERVOQHRHHS-CVEARBPZSA-N
• XLogP: 4.35
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide?

The IUPAC name of 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide (CID 135733151) is 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide.

What is the SMILES notation for 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide?

The canonical SMILES for 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)c1ccccc1.

What is the InChIKey of 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide?

The InChIKey is HDKQERVOQHRHHS-CVEARBPZSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-3-16(17-7-5-4-6-8-17)14-25-21(28)12-11-20-26-23(29)22-18-10-9-15(2)13-19(18)30-24(22)27-20/h4-8,15-16H,3,9-14H2,1-2H3,(H,25,28)(H,26,27,29)/t15-,16+/m1/s1.

What are the key properties of 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide?

3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 423.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 135733151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).