(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C14H8ClNO2S — CID 47448695

IUPAC(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)c1cccs1
InChIInChI=1S/C14H8ClNO2S/c15-11-7-9(3-4-12(11)17)6-10(8-16)14(18)13-2-1-5-19-13/h1-7,17H/b10-6-
InChIKeyIDHFIBFUVDPJEB-POHAHGRESA-N
MW289.74 g/mol
LogP3.90
Rot. Bonds3

About (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 47448695) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID47448695
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)c1cccs1
InChIInChI=1S/C14H8ClNO2S/c15-11-7-9(3-4-12(11)17)6-10(8-16)14(18)13-2-1-5-19-13/h1-7,17H/b10-6-
InChIKeyIDHFIBFUVDPJEB-POHAHGRESA-N
XLogP3.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822109
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 47448695) is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)c1cccs1.
What is the InChIKey of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is IDHFIBFUVDPJEB-POHAHGRESA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-11-7-9(3-4-12(11)17)6-10(8-16)14(18)13-2-1-5-19-13/h1-7,17H/b10-6-.
What are the key properties of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 289.74 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 47448695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).