3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

C11H6ClNOS2 — CID 80644592

IUPAC3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1cccs1
InChIInChI=1S/C11H6ClNOS2/c12-8-3-5-16-11(8)10(14)7(6-13)9-2-1-4-15-9/h1-5,7H
InChIKeyBWYCXCVNSGFRFM-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.95
Rot. Bonds3

About 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (PubChem CID 80644592) has the molecular formula C11H6ClNOS2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
PubChem CID80644592
Molecular FormulaC11H6ClNOS2
Molecular Weight267.76 g/mol
Exact Mass266.96
IUPAC Name3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1cccs1
InChIInChI=1S/C11H6ClNOS2/c12-8-3-5-16-11(8)10(14)7(6-13)9-2-1-4-15-9/h1-5,7H
InChIKeyBWYCXCVNSGFRFM-UHFFFAOYSA-N
XLogP3.95
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
CID 80644227
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
CID 63797408
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
(3-chlorothiophen-2-yl)-thiophen-2-ylmethanone
CID 80529755
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (CID 80644592) is 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is N#CC(C(=O)c1sccc1Cl)c1cccs1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The InChIKey is BWYCXCVNSGFRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNOS2/c12-8-3-5-16-11(8)10(14)7(6-13)9-2-1-4-15-9/h1-5,7H.
What are the key properties of 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile has a molecular weight of 267.76 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 80644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).