3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C15H10N2S2 — CID 126805931

IUPAC3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(C(C#N)=Cc2csc3ccccc23)n1
InChIInChI=1S/C15H10N2S2/c1-10-8-19-15(17-10)11(7-16)6-12-9-18-14-5-3-2-4-13(12)14/h2-6,8-9H,1H3
InChIKeyXOAQJGGYMNTBMZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.73
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 126805931) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID126805931
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(C(C#N)=Cc2csc3ccccc23)n1
InChIInChI=1S/C15H10N2S2/c1-10-8-19-15(17-10)11(7-16)6-12-9-18-14-5-3-2-4-13(12)14/h2-6,8-9H,1H3
InChIKeyXOAQJGGYMNTBMZ-UHFFFAOYSA-N
XLogP4.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 9342407
(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110538667
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811749
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(2Z)-2-[(3Z)-3-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]isoindol-1-ylidene]-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 143079146
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534012
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
CID 8812233
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342266

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 126805931) is 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(C(C#N)=Cc2csc3ccccc23)n1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XOAQJGGYMNTBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c1-10-8-19-15(17-10)11(7-16)6-12-9-18-14-5-3-2-4-13(12)14/h2-6,8-9H,1H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 282.39 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126805931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).