(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H20N4O2S — CID 40505811

About (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40505811) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 40505811
• Molecular Formula: C20H20N4O2S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.13
• IUPAC Name: (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: Cc1ccc2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)[nH]c2c1
• InChI: InChI=1S/C20H20N4O2S/c1-12-7-8-14-16(9-12)23-20(22-14)27-11-19(26)24-13(2)10-18(25)21-15-5-3-4-6-17(15)24/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1
• InChIKey: QBYINARBUSLUMB-ZDUSSCGKSA-N
• XLogP: 3.73
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40505811) is (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)[nH]c2c1.

What is the InChIKey of (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is QBYINARBUSLUMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12-7-8-14-16(9-12)23-20(22-14)27-11-19(26)24-13(2)10-18(25)21-15-5-3-4-6-17(15)24/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1.

What are the key properties of (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40505811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).