5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide

C16H21NO2S — CID 79981155

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCCCC2)sc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-12-11-14(20-13(12)7-6-10-18)15(19)17-16(2)8-4-3-5-9-16/h11,18H,3-5,8-10H2,1-2H3,(H,17,19)
InChIKeyNDOWSCRCWDPFCS-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.85
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide (PubChem CID 79981155) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide
PubChem CID79981155
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCCCC2)sc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-12-11-14(20-13(12)7-6-10-18)15(19)17-16(2)8-4-3-5-9-16/h11,18H,3-5,8-10H2,1-2H3,(H,17,19)
InChIKeyNDOWSCRCWDPFCS-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide (CID 79981155) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide is Cc1cc(C(=O)NC2(C)CCCCC2)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide?
The InChIKey is NDOWSCRCWDPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-11-14(20-13(12)7-6-10-18)15(19)17-16(2)8-4-3-5-9-16/h11,18H,3-5,8-10H2,1-2H3,(H,17,19).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide is sourced from PubChem (CID 79981155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).