3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide

C17H20ClNOS — CID 86048853

IUPAC3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)c1sccc1Cl
InChIInChI=1S/C17H20ClNOS/c1-11(2)10-12(3)13-6-4-5-7-15(13)19-17(20)16-14(18)8-9-21-16/h4-9,11-12H,10H2,1-3H3,(H,19,20)
InChIKeyIUGMOEOFQDZXIF-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.80
Rot. Bonds5

About 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide

3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 86048853) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID86048853
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)c1sccc1Cl
InChIInChI=1S/C17H20ClNOS/c1-11(2)10-12(3)13-6-4-5-7-15(13)19-17(20)16-14(18)8-9-21-16/h4-9,11-12H,10H2,1-3H3,(H,19,20)
InChIKeyIUGMOEOFQDZXIF-UHFFFAOYSA-N
XLogP5.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-N-[2-(4-methylpentan-2-yl)phenyl]benzamide
CID 123240476
N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 141301148
N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 58812874
3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 143042044
3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
CID 104501782
5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
3-chloro-N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 83186616
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
3-chloro-N-(4-hydroxy-2-methylphenyl)thiophene-2-carboxamide
CID 80641212
2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 142672745
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 80642584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide (CID 86048853) is 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide is CC(C)CC(C)c1ccccc1NC(=O)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is IUGMOEOFQDZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-11(2)10-12(3)13-6-4-5-7-15(13)19-17(20)16-14(18)8-9-21-16/h4-9,11-12H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide?
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 321.87 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 86048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).