N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide

C15H12ClNO3S — CID 81270159

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C15H12ClNO3S/c1-20-13-6-8-21-14(13)15(19)17-12-9-11(16)5-4-10(12)3-2-7-18/h4-6,8-9,18H,7H2,1H3,(H,17,19)
InChIKeyIIJGCAFFJHYASN-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.01
Rot. Bonds3

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide (PubChem CID 81270159) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide
PubChem CID81270159
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C15H12ClNO3S/c1-20-13-6-8-21-14(13)15(19)17-12-9-11(16)5-4-10(12)3-2-7-18/h4-6,8-9,18H,7H2,1H3,(H,17,19)
InChIKeyIIJGCAFFJHYASN-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-methylthiophene-2-carboxamide
CID 81279963
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
N-(4-chloro-2-nitrophenyl)-3-methoxythiophene-2-carboxamide
CID 4594147
N-(4-fluoro-3-methoxyphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 114840609
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81121475
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
5-chloro-N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81263366
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 81268033
N-(3-bromo-5-methoxyphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 82860760
3-chloro-4-[(3-methoxythiophene-2-carbonyl)amino]benzoic acid
CID 81126917

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide (CID 81270159) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide is COc1ccsc1C(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide?
The InChIKey is IIJGCAFFJHYASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-20-13-6-8-21-14(13)15(19)17-12-9-11(16)5-4-10(12)3-2-7-18/h4-6,8-9,18H,7H2,1H3,(H,17,19).
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81270159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).