(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C12H15NOS2 — CID 72717820

IUPAC(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCSC1CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C12H15NOS2/c1-15-11-6-7-13(9-11)12(14)5-4-10-3-2-8-16-10/h2-5,8,11H,6-7,9H2,1H3/b5-4+
InChIKeyVMTZXYNMXMBZCA-SNAWJCMRSA-N
MW253.39 g/mol
LogP2.73
Rot. Bonds3

About (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 72717820) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID72717820
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCSC1CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C12H15NOS2/c1-15-11-6-7-13(9-11)12(14)5-4-10-3-2-8-16-10/h2-5,8,11H,6-7,9H2,1H3/b5-4+
InChIKeyVMTZXYNMXMBZCA-SNAWJCMRSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 72717820) is (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CSC1CCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VMTZXYNMXMBZCA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-15-11-6-7-13(9-11)12(14)5-4-10-3-2-8-16-10/h2-5,8,11H,6-7,9H2,1H3/b5-4+.
What are the key properties of (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 72717820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).