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

C19H14N2O4S — CID 77107180

IUPAC(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C19H14N2O4S/c1-25-17-5-3-2-4-14(17)10-15(12-20)19(22)21-16-7-6-13-8-9-26(23,24)18(13)11-16/h2-11H,1H3,(H,21,22)/b15-10+
InChIKeySPWXSLXDYGYRIH-XNTDXEJSSA-N
MW366.40 g/mol
LogP3.00
Rot. Bonds4

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

(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 77107180) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID77107180
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C19H14N2O4S/c1-25-17-5-3-2-4-14(17)10-15(12-20)19(22)21-16-7-6-13-8-9-26(23,24)18(13)11-16/h2-11H,1H3,(H,21,22)/b15-10+
InChIKeySPWXSLXDYGYRIH-XNTDXEJSSA-N
XLogP3.00
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 118571106
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571059
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
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
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571098
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 77107180) is (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is SPWXSLXDYGYRIH-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-25-17-5-3-2-4-14(17)10-15(12-20)19(22)21-16-7-6-13-8-9-26(23,24)18(13)11-16/h2-11H,1H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 366.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 77107180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).