1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C30H25FN4O3S — CID 67761206

About 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67761206) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 67761206
• Molecular Formula: C30H25FN4O3S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CC(=O)c1sccc1CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C30H25FN4O3S/c1-18-8-7-9-21(16-18)32-30(38)34-28-29(37)35(17-20-14-15-39-27(20)19(2)36)25-13-6-4-11-23(25)26(33-28)22-10-3-5-12-24(22)31/h3-16,28H,17H2,1-2H3,(H2,32,34,38)/t28-/m0/s1
• InChIKey: SPKCKRMRRFPOPW-NDEPHWFRSA-N
• XLogP: 5.93
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67761206) is 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CC(=O)c1sccc1CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2F)c2ccccc21.

What is the InChIKey of 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is SPKCKRMRRFPOPW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c1-18-8-7-9-21(16-18)32-30(38)34-28-29(37)35(17-20-14-15-39-27(20)19(2)36)25-13-6-4-11-23(25)26(33-28)22-10-3-5-12-24(22)31/h3-16,28H,17H2,1-2H3,(H2,32,34,38)/t28-/m0/s1.

What are the key properties of 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 540.62 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67761206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).