1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea

C30H28ClN5O2S — CID 87733541

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea (PubChem CID 87733541) has the molecular formula C30H28ClN5O2S and a molecular weight of 558.11 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea.

Molecular Properties

• Compound Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea
• PubChem CID: 87733541
• Molecular Formula: C30H28ClN5O2S
• Molecular Weight: 558.11 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea
• SMILES: CSN(C(=O)Nc1ccc(N(C)C)c2ccccc12)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C30H28ClN5O2S/c1-34(2)25-17-15-24(21-12-8-9-13-22(21)25)32-30(38)36(39-4)28-29(37)35(3)26-16-14-20(31)18-23(26)27(33-28)19-10-6-5-7-11-19/h5-18,28H,1-4H3,(H,32,38)
• InChIKey: DHKNWNSIRFYOER-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.11
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea?

The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea (CID 87733541) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea.

What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea?

The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea is CSN(C(=O)Nc1ccc(N(C)C)c2ccccc12)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea?

The InChIKey is DHKNWNSIRFYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2S/c1-34(2)25-17-15-24(21-12-8-9-13-22(21)25)32-30(38)36(39-4)28-29(37)35(3)26-16-14-20(31)18-23(26)27(33-28)19-10-6-5-7-11-19/h5-18,28H,1-4H3,(H,32,38).

What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea?

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea has a molecular weight of 558.11 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)naphthalen-1-yl]-1-methylsulfanylurea is sourced from PubChem (CID 87733541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).