3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile

C13H10ClNS2 — CID 79975866

IUPAC3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCCc1ccsc1C(Cl)=C(C#N)c1cccs1
InChIInChI=1S/C13H10ClNS2/c1-2-9-5-7-17-13(9)12(14)10(8-15)11-4-3-6-16-11/h3-7H,2H2,1H3
InChIKeyBIDZXQWSFROGHW-UHFFFAOYSA-N
MW279.82 g/mol
LogP5.00
Rot. Bonds3

About 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile

3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 79975866) has the molecular formula C13H10ClNS2 and a molecular weight of 279.82 g/mol. Its IUPAC name is 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID79975866
Molecular FormulaC13H10ClNS2
Molecular Weight279.82 g/mol
Exact Mass278.99
IUPAC Name3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCCc1ccsc1C(Cl)=C(C#N)c1cccs1
InChIInChI=1S/C13H10ClNS2/c1-2-9-5-7-17-13(9)12(14)10(8-15)11-4-3-6-16-11/h3-7H,2H2,1H3
InChIKeyBIDZXQWSFROGHW-UHFFFAOYSA-N
XLogP5.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.82
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286
3-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
CID 76945332
(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
CID 80642554
(3-chlorothiophen-2-yl)-thiophen-2-ylmethanone
CID 80529755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile (CID 79975866) is 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile is CCc1ccsc1C(Cl)=C(C#N)c1cccs1.
What is the InChIKey of 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is BIDZXQWSFROGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS2/c1-2-9-5-7-17-13(9)12(14)10(8-15)11-4-3-6-16-11/h3-7H,2H2,1H3.
What are the key properties of 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile?
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 279.82 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 79975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).