3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide

C15H13NO2S2 — CID 107642800

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1sccc1C#CCO
InChIInChI=1S/C15H13NO2S2/c1-19-13-7-3-2-6-12(13)16-15(18)14-11(5-4-9-17)8-10-20-14/h2-3,6-8,10,17H,9H2,1H3,(H,16,18)
InChIKeyKNXLTSITCPOFJE-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.07
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide (PubChem CID 107642800) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
PubChem CID107642800
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1sccc1C#CCO
InChIInChI=1S/C15H13NO2S2/c1-19-13-7-3-2-6-12(13)16-15(18)14-11(5-4-9-17)8-10-20-14/h2-3,6-8,10,17H,9H2,1H3,(H,16,18)
InChIKeyKNXLTSITCPOFJE-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.07
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

3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63798682
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
3-(3-hydroxyprop-1-ynyl)-N-(3-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 63798029
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784
3-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 63797609
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
CID 60803351
3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 63796091
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
CID 55239547
3-(3-hydroxyprop-1-ynyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 63798846

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide (CID 107642800) is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide is CSc1ccccc1NC(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The InChIKey is KNXLTSITCPOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-19-13-7-3-2-6-12(13)16-15(18)14-11(5-4-9-17)8-10-20-14/h2-3,6-8,10,17H,9H2,1H3,(H,16,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 107642800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).