N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide

C17H19ClN2O4S — CID 29168982

IUPACN-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)CCCNC(=O)c2cccs2)c(OC)cc1Cl
InChIInChI=1S/C17H19ClN2O4S/c1-23-13-10-12(14(24-2)9-11(13)18)20-16(21)6-3-7-19-17(22)15-5-4-8-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVBWRAEUOVXGLTE-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.57
Rot. Bonds8

About N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide

N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 29168982) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
PubChem CID29168982
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC NameN-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)CCCNC(=O)c2cccs2)c(OC)cc1Cl
InChIInChI=1S/C17H19ClN2O4S/c1-23-13-10-12(14(24-2)9-11(13)18)20-16(21)6-3-7-19-17(22)15-5-4-8-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVBWRAEUOVXGLTE-UHFFFAOYSA-N
XLogP3.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
N-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499997
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate
CID 55654857
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[4-[3-(2-amino-2-oxoethoxy)-4-methoxyanilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55745271
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide
CID 1139091
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide (CID 29168982) is N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide is COc1cc(NC(=O)CCCNC(=O)c2cccs2)c(OC)cc1Cl.
What is the InChIKey of N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is VBWRAEUOVXGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-23-13-10-12(14(24-2)9-11(13)18)20-16(21)6-3-7-19-17(22)15-5-4-8-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide?
N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 382.87 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 29168982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).