N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

About N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371896) has the molecular formula C33H32ClN5O2S2 and a molecular weight of 630.24 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

Compound Name	N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID	46371896
Molecular Formula	C33H32ClN5O2S2
Molecular Weight	630.24 g/mol
Exact Mass	629.17
IUPAC Name	N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILES	CSc1cccc(NC(=S)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChI	InChI=1S/C33H32ClN5O2S2/c1-43-26-8-4-7-25(16-26)36-33(42)37-28-15-22(32(41)35-17-23-6-2-3-9-27(23)34)12-13-30(28)38-18-21-14-24(20-38)29-10-5-11-31(40)39(29)19-21/h2-13,15-16,21,24H,14,17-20H2,1H3,(H,35,41)(H2,36,37,42)
InChIKey	NHIYPYGEVKUVNQ-UHFFFAOYSA-N
XLogP	6.59
TPSA	78.40 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.24
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371896) is N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CSc1cccc(NC(=S)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is NHIYPYGEVKUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O2S2/c1-43-26-8-4-7-25(16-26)36-33(42)37-28-15-22(32(41)35-17-23-6-2-3-9-27(23)34)12-13-30(28)38-18-21-14-24(20-38)29-10-5-11-31(40)39(29)19-21/h2-13,15-16,21,24H,14,17-20H2,1H3,(H,35,41)(H2,36,37,42).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 630.24 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).