2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide

C23H22ClN3O3S — CID 55572331

IUPAC2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C23H22ClN3O3S/c1-14-19(15-6-3-2-4-7-15)20(21(25)29)23(31-14)27-18(28)8-5-13-26-22(30)16-9-11-17(24)12-10-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyUYVRWMURYSMODZ-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide

2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 55572331) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID55572331
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C23H22ClN3O3S/c1-14-19(15-6-3-2-4-7-15)20(21(25)29)23(31-14)27-18(28)8-5-13-26-22(30)16-9-11-17(24)12-10-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyUYVRWMURYSMODZ-UHFFFAOYSA-N
XLogP4.62
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.62
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

2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55774775
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571886
ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 55362819
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
CID 139391539
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
4-chloro-N-[4-(ethoxyamino)-4-oxobutyl]benzamide
CID 18169010
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571676
2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55572780
4-chloro-N-[4-[(3-methyl-2-pyridinyl)amino]-4-oxobutyl]benzamide
CID 18107028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 55572331) is 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1sc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is UYVRWMURYSMODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-19(15-6-3-2-4-7-15)20(21(25)29)23(31-14)27-18(28)8-5-13-26-22(30)16-9-11-17(24)12-10-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,25,29)(H,26,30)(H,27,28).
What are the key properties of 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 55572331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).