N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide

C12H19NO2S — CID 23069586

IUPACN-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide
SMILESCCCC(=O)N(C)CCC(O)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-3-5-12(15)13(2)8-7-10(14)11-6-4-9-16-11/h4,6,9-10,14H,3,5,7-8H2,1-2H3
InChIKeyKQQQGIFQOUARJB-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.43
Rot. Bonds6

About N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide

N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide (PubChem CID 23069586) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide
PubChem CID23069586
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide
SMILESCCCC(=O)N(C)CCC(O)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-3-5-12(15)13(2)8-7-10(14)11-6-4-9-16-11/h4,6,9-10,14H,3,5,7-8H2,1-2H3
InChIKeyKQQQGIFQOUARJB-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide?
The IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide (CID 23069586) is N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide.
What is the SMILES notation for N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide?
The canonical SMILES for N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide is CCCC(=O)N(C)CCC(O)c1cccs1.
What is the InChIKey of N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide?
The InChIKey is KQQQGIFQOUARJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-12(15)13(2)8-7-10(14)11-6-4-9-16-11/h4,6,9-10,14H,3,5,7-8H2,1-2H3.
What are the key properties of N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide?
N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide has a molecular weight of 241.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide is sourced from PubChem (CID 23069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).