N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C20H21N3O2S — CID 166633564

IUPACN-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-2-11-22-23-19(24)15-9-7-14(8-10-15)13-21-20(25)18-12-16-5-3-4-6-17(16)26-18/h3-10,12,22H,2,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyDOCUUNQBCZHNKR-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.48
Rot. Bonds7

About N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 166633564) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID166633564
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-2-11-22-23-19(24)15-9-7-14(8-10-15)13-21-20(25)18-12-16-5-3-4-6-17(16)26-18/h3-10,12,22H,2,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyDOCUUNQBCZHNKR-UHFFFAOYSA-N
XLogP3.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 166633564) is N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DOCUUNQBCZHNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-2-11-22-23-19(24)15-9-7-14(8-10-15)13-21-20(25)18-12-16-5-3-4-6-17(16)26-18/h3-10,12,22H,2,11,13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 166633564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).