N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide

C21H25ClN2O3S — CID 70086267

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)sc2NC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C21H25ClN2O3S/c1-13-10-16(21(28-13)24-19(25)15-6-4-3-5-7-15)20(26)23-12-14-8-9-18(27-2)17(22)11-14/h8-11,15H,3-7,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQXNXHGJOYULNKW-UHFFFAOYSA-N
MW420.96 g/mol
LogP5.17
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide (PubChem CID 70086267) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
PubChem CID70086267
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)sc2NC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C21H25ClN2O3S/c1-13-10-16(21(28-13)24-19(25)15-6-4-3-5-7-15)20(26)23-12-14-8-9-18(27-2)17(22)11-14/h8-11,15H,3-7,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQXNXHGJOYULNKW-UHFFFAOYSA-N
XLogP5.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 70088395
2-(cyclohexanecarbonylamino)-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylthiophene-3-carboxamide
CID 70219372
carbonic acid;2-(cyclohexanecarbonylamino)-N-[(4-fluorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 70089760
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate
CID 142632889
methyl 4-[[3-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133090
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-2,5-dimethoxybenzamide
CID 55894677
2-(3-chloro-4-methoxyphenyl)-N-[4-[(cyclohexanecarbonylamino)carbamoyl]phenyl]acetamide
CID 71656488
N-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 110781731
N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86878356
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide (CID 70086267) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide is COc1ccc(CNC(=O)c2cc(C)sc2NC(=O)C2CCCCC2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide?
The InChIKey is QXNXHGJOYULNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-13-10-16(21(28-13)24-19(25)15-6-4-3-5-7-15)20(26)23-12-14-8-9-18(27-2)17(22)11-14/h8-11,15H,3-7,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 70086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).