propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

C25H26ClNO3S — CID 3610552

IUPACpropyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccc(CCC)cc1
InChIInChI=1S/C25H26ClNO3S/c1-4-8-17-11-13-18(14-12-17)21-16(3)31-24(22(21)25(29)30-15-5-2)27-23(28)19-9-6-7-10-20(19)26/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,27,28)
InChIKeyWIIDYUXUPRDUCR-UHFFFAOYSA-N
MW456.01 g/mol
LogP7.15
Rot. Bonds8

About propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate (PubChem CID 3610552) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
PubChem CID3610552
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC Namepropyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccc(CCC)cc1
InChIInChI=1S/C25H26ClNO3S/c1-4-8-17-11-13-18(14-12-17)21-16(3)31-24(22(21)25(29)30-15-5-2)27-23(28)19-9-6-7-10-20(19)26/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,27,28)
InChIKeyWIIDYUXUPRDUCR-UHFFFAOYSA-N
XLogP7.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 1017753
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
2,3-dichloro-N-[3-cyano-4-(4-ethylphenyl)-5-methylthiophen-2-yl]benzamide
CID 3656316
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The IUPAC name of propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate (CID 3610552) is propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccc(CCC)cc1.
What is the InChIKey of propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The InChIKey is WIIDYUXUPRDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S/c1-4-8-17-11-13-18(14-12-17)21-16(3)31-24(22(21)25(29)30-15-5-2)27-23(28)19-9-6-7-10-20(19)26/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,27,28).
What are the key properties of propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate has a molecular weight of 456.01 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3610552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).