N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide

C22H20ClN3O3S — CID 55842432

IUPACN-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccccc1Cl)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H20ClN3O3S/c23-18-5-2-1-4-17(18)21(28)25-12-11-24-20(27)16-9-7-15(8-10-16)14-26-22(29)19-6-3-13-30-19/h1-10,13H,11-12,14H2,(H,24,27)(H,25,28)(H,26,29)
InChIKeyGBLBPQHBOVKCPA-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.49
Rot. Bonds8

About N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide

N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55842432) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID55842432
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC NameN-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccccc1Cl)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H20ClN3O3S/c23-18-5-2-1-4-17(18)21(28)25-12-11-24-20(27)16-9-7-15(8-10-16)14-26-22(29)19-6-3-13-30-19/h1-10,13H,11-12,14H2,(H,24,27)(H,25,28)(H,26,29)
InChIKeyGBLBPQHBOVKCPA-UHFFFAOYSA-N
XLogP3.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753115
N-[[4-(thiophen-3-ylmethylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 55766242
N-benzylthiophene-2-carboxamide
CID 574227
N-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 23913368
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(thiophene-2-carbonyl)benzamide
CID 55972154
2-chloro-N-[2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]ethyl]benzamide
CID 55659204
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
N-[2-(benzylamino)ethyl]thiophene-2-carboxamide
CID 47148638
N-benzyl-2-(thiophene-2-carbonyl)benzamide
CID 11960719
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
N-[[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55755853
N-[(4-aminophenyl)methyl]-2-chlorobenzamide
CID 39360992

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 55842432) is N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide is O=C(NCCNC(=O)c1ccccc1Cl)c1ccc(CNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is GBLBPQHBOVKCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-18-5-2-1-4-17(18)21(28)25-12-11-24-20(27)16-9-7-15(8-10-16)14-26-22(29)19-6-3-13-30-19/h1-10,13H,11-12,14H2,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?
N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55842432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).