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

C17H23NO2S — CID 79977534

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(C)CC2)sc1C#CCO
InChIInChI=1S/C17H23NO2S/c1-12-5-7-14(8-6-12)11-18-17(20)16-10-13(2)15(21-16)4-3-9-19/h10,12,14,19H,5-9,11H2,1-2H3,(H,18,20)
InChIKeyLDOLOVPCEPTTMS-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.96
Rot. Bonds3

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

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide (PubChem CID 79977534) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
PubChem CID79977534
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(C)CC2)sc1C#CCO
InChIInChI=1S/C17H23NO2S/c1-12-5-7-14(8-6-12)11-18-17(20)16-10-13(2)15(21-16)4-3-9-19/h10,12,14,19H,5-9,11H2,1-2H3,(H,18,20)
InChIKeyLDOLOVPCEPTTMS-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.96
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-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide (CID 79977534) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCC2CCC(C)CC2)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The InChIKey is LDOLOVPCEPTTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-5-7-14(8-6-12)11-18-17(20)16-10-13(2)15(21-16)4-3-9-19/h10,12,14,19H,5-9,11H2,1-2H3,(H,18,20).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 2.96, 3 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-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79977534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).