3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

C27H28N4O3S — CID 5098054

IUPAC3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
SMILESCc1ccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1C
InChIInChI=1S/C27H28N4O3S/c1-16-6-8-21(10-17(16)2)28-27(35)29-22-12-19(26(33)34)7-9-24(22)30-13-18-11-20(15-30)23-4-3-5-25(32)31(23)14-18/h3-10,12,18,20H,11,13-15H2,1-2H3,(H,33,34)(H2,28,29,35)
InChIKeyJNTSRKRXXHOVPC-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.60
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (PubChem CID 5098054) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
PubChem CID5098054
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
SMILESCc1ccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1C
InChIInChI=1S/C27H28N4O3S/c1-16-6-8-21(10-17(16)2)28-27(35)29-22-12-19(26(33)34)7-9-24(22)30-13-18-11-20(15-30)23-4-3-5-25(32)31(23)14-18/h3-10,12,18,20H,11,13-15H2,1-2H3,(H,33,34)(H2,28,29,35)
InChIKeyJNTSRKRXXHOVPC-UHFFFAOYSA-N
XLogP4.60
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (CID 5098054) is 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is Cc1ccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The InChIKey is JNTSRKRXXHOVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-16-6-8-21(10-17(16)2)28-27(35)29-22-12-19(26(33)34)7-9-24(22)30-13-18-11-20(15-30)23-4-3-5-25(32)31(23)14-18/h3-10,12,18,20H,11,13-15H2,1-2H3,(H,33,34)(H2,28,29,35).
What are the key properties of 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is sourced from PubChem (CID 5098054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).