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

C22H22ClN3O2S — CID 56586586

IUPACN-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NCCCNc1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-14-19(26-21(27)17-10-5-6-11-18(17)23)29-20(15)22(28)25-13-7-12-24-16-8-3-2-4-9-16/h2-6,8-11,14,24H,7,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyVXKNKTDBBXWWRI-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.19
Rot. Bonds8

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

N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 56586586) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID56586586
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NCCCNc1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-14-19(26-21(27)17-10-5-6-11-18(17)23)29-20(15)22(28)25-13-7-12-24-16-8-3-2-4-9-16/h2-6,8-11,14,24H,7,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyVXKNKTDBBXWWRI-UHFFFAOYSA-N
XLogP5.19
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.19
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

5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-phenoxypropyl)thiophene-2-carboxamide
CID 55789182
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-methylsulfonylthiophene-2-carboxamide
CID 167950679
5-[(2-chlorobenzoyl)amino]-N-heptan-2-yl-3-methylthiophene-2-carboxamide
CID 55734516
2-chloro-N-[5-[[(4-ethylbenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55788870
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
2-chloro-N-[5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55790277
5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 55844403
N-(1-amino-3-methyl-1-oxopentan-2-yl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 78887382
2-chloro-N-[5-[[(4-ethoxybenzoyl)amino]carbamoyl]-4-methylthiophen-2-yl]benzamide
CID 55734380
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
CID 55876008

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 56586586) is N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NCCCNc1ccccc1.
What is the InChIKey of N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is VXKNKTDBBXWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-15-14-19(26-21(27)17-10-5-6-11-18(17)23)29-20(15)22(28)25-13-7-12-24-16-8-3-2-4-9-16/h2-6,8-11,14,24H,7,12-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 56586586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).