3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide

C16H24N2O2S — CID 171139543

IUPAC3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESCN(CCCN1CCCC1)C(=O)C=Cc1cc(CO)cs1
InChIInChI=1S/C16H24N2O2S/c1-17(7-4-10-18-8-2-3-9-18)16(20)6-5-15-11-14(12-19)13-21-15/h5-6,11,13,19H,2-4,7-10,12H2,1H3
InChIKeyLVBHVEGUYHRNTM-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.20
Rot. Bonds7

About 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide

3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide (PubChem CID 171139543) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
PubChem CID171139543
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESCN(CCCN1CCCC1)C(=O)C=Cc1cc(CO)cs1
InChIInChI=1S/C16H24N2O2S/c1-17(7-4-10-18-8-2-3-9-18)16(20)6-5-15-11-14(12-19)13-21-15/h5-6,11,13,19H,2-4,7-10,12H2,1H3
InChIKeyLVBHVEGUYHRNTM-UHFFFAOYSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide (CID 171139543) is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide is CN(CCCN1CCCC1)C(=O)C=Cc1cc(CO)cs1.
What is the InChIKey of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The InChIKey is LVBHVEGUYHRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(7-4-10-18-8-2-3-9-18)16(20)6-5-15-11-14(12-19)13-21-15/h5-6,11,13,19H,2-4,7-10,12H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide has a molecular weight of 308.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 171139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).