(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C12H8N4OS — CID 2819157

IUPAC(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ncccn1)C(=O)c1cccs1
InChIInChI=1S/C12H8N4OS/c13-7-9(11(17)10-3-1-6-18-10)8-16-12-14-4-2-5-15-12/h1-6,8H,(H,14,15,16)/b9-8+
InChIKeyBDVCNPJIHMYEHW-CMDGGOBGSA-N
MW256.29 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 2819157) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID2819157
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ncccn1)C(=O)c1cccs1
InChIInChI=1S/C12H8N4OS/c13-7-9(11(17)10-3-1-6-18-10)8-16-12-14-4-2-5-15-12/h1-6,8H,(H,14,15,16)/b9-8+
InChIKeyBDVCNPJIHMYEHW-CMDGGOBGSA-N
XLogP2.24
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3654894
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108855249
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108861168
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
(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
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108828865
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652

Frequently Asked Questions

What is the IUPAC name of (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 2819157) is (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C\Nc1ncccn1)C(=O)c1cccs1.
What is the InChIKey of (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is BDVCNPJIHMYEHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H8N4OS/c13-7-9(11(17)10-3-1-6-18-10)8-16-12-14-4-2-5-15-12/h1-6,8H,(H,14,15,16)/b9-8+.
What are the key properties of (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 256.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2819157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).