3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one

C13H11NOS2 — CID 4169973

IUPAC3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCn1cccc(C=CC(=O)c2cccs2)c1=S
InChIInChI=1S/C13H11NOS2/c1-14-8-2-4-10(13(14)16)6-7-11(15)12-5-3-9-17-12/h2-9H,1H3
InChIKeyRTAZZBMXLBQJJT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.71
Rot. Bonds3

About 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one

3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 4169973) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID4169973
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCn1cccc(C=CC(=O)c2cccs2)c1=S
InChIInChI=1S/C13H11NOS2/c1-14-8-2-4-10(13(14)16)6-7-11(15)12-5-3-9-17-12/h2-9H,1H3
InChIKeyRTAZZBMXLBQJJT-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43350577
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
3-(5-iodofuran-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 2892037
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one (CID 4169973) is 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one is Cn1cccc(C=CC(=O)c2cccs2)c1=S.
What is the InChIKey of 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RTAZZBMXLBQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c1-14-8-2-4-10(13(14)16)6-7-11(15)12-5-3-9-17-12/h2-9H,1H3.
What are the key properties of 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one?
3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 4169973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).