3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

C15H14N2O3S3 — CID 3654894

IUPAC3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCC(C)S(=O)(=O)c1cscc1NC=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C15H14N2O3S3/c1-10(2)23(19,20)14-9-21-8-12(14)17-7-11(6-16)15(18)13-4-3-5-22-13/h3-5,7-10,17H,1-2H3
InChIKeyOACMVDDQTPJULG-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.69
Rot. Bonds6

About 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 3654894) has the molecular formula C15H14N2O3S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID3654894
Molecular FormulaC15H14N2O3S3
Molecular Weight366.49 g/mol
Exact Mass366.02
IUPAC Name3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCC(C)S(=O)(=O)c1cscc1NC=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C15H14N2O3S3/c1-10(2)23(19,20)14-9-21-8-12(14)17-7-11(6-16)15(18)13-4-3-5-22-13/h3-5,7-10,17H,1-2H3
InChIKeyOACMVDDQTPJULG-UHFFFAOYSA-N
XLogP3.69
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2822591
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170912080
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
CID 2820250
N-(4-cyanophenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82120465
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 3654894) is 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is CC(C)S(=O)(=O)c1cscc1NC=C(C#N)C(=O)c1cccs1.
What is the InChIKey of 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is OACMVDDQTPJULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S3/c1-10(2)23(19,20)14-9-21-8-12(14)17-7-11(6-16)15(18)13-4-3-5-22-13/h3-5,7-10,17H,1-2H3.
What are the key properties of 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 366.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3654894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).