N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide

C15H12ClNO2S — CID 81263641

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
SMILESCc1cscc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C15H12ClNO2S/c1-10-8-20-9-13(10)15(19)17-14-5-4-12(16)7-11(14)3-2-6-18/h4-5,7-9,18H,6H2,1H3,(H,17,19)
InChIKeyZBCGKGAYVBZXSP-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.31
Rot. Bonds2

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide (PubChem CID 81263641) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
PubChem CID81263641
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
SMILESCc1cscc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C15H12ClNO2S/c1-10-8-20-9-13(10)15(19)17-14-5-4-12(16)7-11(14)3-2-6-18/h4-5,7-9,18H,6H2,1H3,(H,17,19)
InChIKeyZBCGKGAYVBZXSP-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 81259426
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 81263552
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
CID 81252115
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 81262739
N-(2-fluoro-4-hydroxyphenyl)-4-methylthiophene-3-carboxamide
CID 79808290
3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 81268460
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-4-methylthiophene-3-carboxamide
CID 79807484

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide (CID 81263641) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide is Cc1cscc1C(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide?
The InChIKey is ZBCGKGAYVBZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-10-8-20-9-13(10)15(19)17-14-5-4-12(16)7-11(14)3-2-6-18/h4-5,7-9,18H,6H2,1H3,(H,17,19).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 81263641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).