N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide

C21H19ClN2O3S — CID 55375845

IUPACN-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c22-16-8-9-19(27-17-5-2-1-3-6-17)18(13-16)24-20(25)7-4-11-23-21(26)15-10-12-28-14-15/h1-3,5-6,8-10,12-14H,4,7,11H2,(H,23,26)(H,24,25)
InChIKeyGHDHZMYDHFBAQF-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.34
Rot. Bonds8

About N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 55375845) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID55375845
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c22-16-8-9-19(27-17-5-2-1-3-6-17)18(13-16)24-20(25)7-4-11-23-21(26)15-10-12-28-14-15/h1-3,5-6,8-10,12-14H,4,7,11H2,(H,23,26)(H,24,25)
InChIKeyGHDHZMYDHFBAQF-UHFFFAOYSA-N
XLogP5.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-chloro-2-methoxyanilino)-4-oxobutyl]benzamide
CID 39753632
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
N-[4-(2,5-dichloroanilino)-4-oxobutyl]benzamide
CID 46809375
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 34573533
3-(2-chlorophenoxy)-N-(5-chloro-2-phenoxyphenyl)propanamide
CID 108789526
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
N-[4-fluoro-2-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]pyridine-2-carboxamide
CID 55833499

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide (CID 55375845) is N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is GHDHZMYDHFBAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-16-8-9-19(27-17-5-2-1-3-6-17)18(13-16)24-20(25)7-4-11-23-21(26)15-10-12-28-14-15/h1-3,5-6,8-10,12-14H,4,7,11H2,(H,23,26)(H,24,25).
What are the key properties of N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-2-phenoxyanilino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 55375845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).