2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide

C23H22ClN3O4S — CID 55790277

IUPAC2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1C
InChIInChI=1S/C23H22ClN3O4S/c1-13-8-9-16(10-14(13)2)31-12-19(28)26-27-23(30)21-15(3)11-20(32-21)25-22(29)17-6-4-5-7-18(17)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyMURFHUJKDUUCCI-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.42
Rot. Bonds6

About 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide

2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 55790277) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
PubChem CID55790277
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1C
InChIInChI=1S/C23H22ClN3O4S/c1-13-8-9-16(10-14(13)2)31-12-19(28)26-27-23(30)21-15(3)11-20(32-21)25-22(29)17-6-4-5-7-18(17)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyMURFHUJKDUUCCI-UHFFFAOYSA-N
XLogP4.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
5-[(2-chlorobenzoyl)amino]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
CID 167950679
2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55788870
5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 55844403
2-chloro-N'-[2-(3,4-dimethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 27569390
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 56586586
[3-[(2-chlorobenzoyl)amino]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1355970
N-(1-amino-3-methyl-1-oxopentan-2-yl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 78887382
5-[(2-chlorobenzoyl)amino]-3-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 55832112
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 4938115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide (CID 55790277) is 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide is Cc1ccc(OCC(=O)NNC(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)cc1C.
What is the InChIKey of 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is MURFHUJKDUUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-13-8-9-16(10-14(13)2)31-12-19(28)26-27-23(30)21-15(3)11-20(32-21)25-22(29)17-6-4-5-7-18(17)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide?
2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 55790277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).