5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide

C22H21ClN2O3S — CID 55844403

IUPAC5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
SMILESCCOc1cccc(CNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-3-28-16-8-6-7-15(12-16)13-24-22(27)20-14(2)11-19(29-20)25-21(26)17-9-4-5-10-18(17)23/h4-12H,3,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyDDPKNYIGOZIJFF-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.29
Rot. Bonds7

About 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide

5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide (PubChem CID 55844403) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
PubChem CID55844403
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
SMILESCCOc1cccc(CNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-3-28-16-8-6-7-15(12-16)13-24-22(27)20-14(2)11-19(29-20)25-21(26)17-9-4-5-10-18(17)23/h4-12H,3,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyDDPKNYIGOZIJFF-UHFFFAOYSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[5-[[(4-ethoxybenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55734380
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiophene-2-carboxamide
CID 55852453
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55790277
2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55788870
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 55853728
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylbenzamide
CID 78984271
1-(2-chlorophenyl)-3-[(3-ethoxyphenyl)methyl]urea
CID 51046185
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 56586586
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
N-(1-amino-3-methyl-1-oxopentan-2-yl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 78887382

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide (CID 55844403) is 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide is CCOc1cccc(CNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)c1.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide?
The InChIKey is DDPKNYIGOZIJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-3-28-16-8-6-7-15(12-16)13-24-22(27)20-14(2)11-19(29-20)25-21(26)17-9-4-5-10-18(17)23/h4-12H,3,13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide?
5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 55844403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).