(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide

C19H14N2O3S — CID 118583145

IUPAC(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cc1
InChIInChI=1S/C19H14N2O3S/c1-13-2-4-14(5-3-13)10-16(12-20)19(22)21-17-7-6-15-8-9-25(23,24)18(15)11-17/h2-11H,1H3,(H,21,22)/b16-10+
InChIKeyHAUUTBSEWHHILD-MHWRWJLKSA-N
MW350.40 g/mol
LogP3.30
Rot. Bonds3

About (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 118583145) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID118583145
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cc1
InChIInChI=1S/C19H14N2O3S/c1-13-2-4-14(5-3-13)10-16(12-20)19(22)21-17-7-6-15-8-9-25(23,24)18(15)11-17/h2-11H,1H3,(H,21,22)/b16-10+
InChIKeyHAUUTBSEWHHILD-MHWRWJLKSA-N
XLogP3.30
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.30
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)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 118571080
3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571088
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571059
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 118571106
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 77107180
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide (CID 118583145) is (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cc1.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is HAUUTBSEWHHILD-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-13-2-4-14(5-3-13)10-16(12-20)19(22)21-17-7-6-15-8-9-25(23,24)18(15)11-17/h2-11H,1H3,(H,21,22)/b16-10+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 350.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 118583145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).