4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide

C27H25N3O3S — CID 167361726

IUPAC4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)Nc2cc(-c3ccccc3)c([N+](=O)[O-])s2)c(-c2ccccc2)c1
InChIInChI=1S/C27H25N3O3S/c1-2-3-16-28-21-14-15-22(23(17-21)19-10-6-4-7-11-19)26(31)29-25-18-24(27(34-25)30(32)33)20-12-8-5-9-13-20/h4-15,17-18,28H,2-3,16H2,1H3,(H,29,31)
InChIKeySETLWOOTHQPFHX-UHFFFAOYSA-N
MW471.58 g/mol
LogP7.45
Rot. Bonds9

About 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide

4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide (PubChem CID 167361726) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide.

Molecular Properties

Compound Name4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide
PubChem CID167361726
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)Nc2cc(-c3ccccc3)c([N+](=O)[O-])s2)c(-c2ccccc2)c1
InChIInChI=1S/C27H25N3O3S/c1-2-3-16-28-21-14-15-22(23(17-21)19-10-6-4-7-11-19)26(31)29-25-18-24(27(34-25)30(32)33)20-12-8-5-9-13-20/h4-15,17-18,28H,2-3,16H2,1H3,(H,29,31)
InChIKeySETLWOOTHQPFHX-UHFFFAOYSA-N
XLogP7.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide?
The IUPAC name of 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide (CID 167361726) is 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide.
What is the SMILES notation for 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide?
The canonical SMILES for 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide is CCCCNc1ccc(C(=O)Nc2cc(-c3ccccc3)c([N+](=O)[O-])s2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide?
The InChIKey is SETLWOOTHQPFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-2-3-16-28-21-14-15-22(23(17-21)19-10-6-4-7-11-19)26(31)29-25-18-24(27(34-25)30(32)33)20-12-8-5-9-13-20/h4-15,17-18,28H,2-3,16H2,1H3,(H,29,31).
What are the key properties of 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide?
4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide is sourced from PubChem (CID 167361726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).