N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

C13H17NO3S — CID 114230671

IUPACN-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CCCO)sc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-10-9-12(18-11(10)5-3-7-15)13(17)14(2)6-4-8-16/h9,15-16H,4,6-8H2,1-2H3
InChIKeyWGNLEPVCLBUORP-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.85
Rot. Bonds4

About N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (PubChem CID 114230671) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
PubChem CID114230671
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CCCO)sc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-10-9-12(18-11(10)5-3-7-15)13(17)14(2)6-4-8-16/h9,15-16H,4,6-8H2,1-2H3
InChIKeyWGNLEPVCLBUORP-UHFFFAOYSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (CID 114230671) is N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)CCCO)sc1C#CCO.
What is the InChIKey of N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is WGNLEPVCLBUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-9-12(18-11(10)5-3-7-15)13(17)14(2)6-4-8-16/h9,15-16H,4,6-8H2,1-2H3.
What are the key properties of N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 114230671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).