2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide

C22H20ClN3O3S — CID 55788870

IUPAC2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
SMILESCCc1ccc(C(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-14-8-10-15(11-9-14)20(27)25-26-22(29)19-13(2)12-18(30-19)24-21(28)16-6-4-5-7-17(16)23/h4-12H,3H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyWDCCKCCFKGSTKC-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.60
Rot. Bonds5

About 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide

2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 55788870) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
PubChem CID55788870
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
SMILESCCc1ccc(C(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-14-8-10-15(11-9-14)20(27)25-26-22(29)19-13(2)12-18(30-19)24-21(28)16-6-4-5-7-17(16)23/h4-12H,3H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyWDCCKCCFKGSTKC-UHFFFAOYSA-N
XLogP4.60
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methylsulfonylthiophene-2-carboxamide
CID 167950679
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
5-[(2-chlorobenzoyl)amino]-N-heptan-2-yl-3-methylthiophene-2-carboxamide
CID 55734516
2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55790277
N-(1-amino-3-methyl-1-oxopentan-2-yl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 78887382
5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 55844403
N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 56586586
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
CID 86968195
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
CID 55876008
5-[(2-chlorobenzoyl)amino]-3-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 55832112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide (CID 55788870) is 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide is CCc1ccc(C(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1.
What is the InChIKey of 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is WDCCKCCFKGSTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-3-14-8-10-15(11-9-14)20(27)25-26-22(29)19-13(2)12-18(30-19)24-21(28)16-6-4-5-7-17(16)23/h4-12H,3H2,1-2H3,(H,24,28)(H,25,27)(H,26,29).
What are the key properties of 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 441.94 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 55788870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).