(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide

C21H12N4O3S — CID 118571098

IUPAC(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C21H12N4O3S/c22-10-13-1-4-19-18(7-13)16(12-24-19)8-15(11-23)21(26)25-17-3-2-14-5-6-29(27,28)20(14)9-17/h1-9,12,24H,(H,25,26)/b15-8-
InChIKeySLMGNEOUWLXUHN-NVNXTCNLSA-N
MW400.42 g/mol
LogP3.34
Rot. Bonds3

About (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide

(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (PubChem CID 118571098) has the molecular formula C21H12N4O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
PubChem CID118571098
Molecular FormulaC21H12N4O3S
Molecular Weight400.42 g/mol
Exact Mass400.06
IUPAC Name(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C21H12N4O3S/c22-10-13-1-4-19-18(7-13)16(12-24-19)8-15(11-23)21(26)25-17-3-2-14-5-6-29(27,28)20(14)9-17/h1-9,12,24H,(H,25,26)/b15-8-
InChIKeySLMGNEOUWLXUHN-NVNXTCNLSA-N
XLogP3.34
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

(E)-2-cyano-3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 129179579
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-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 77107180
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(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-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-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (CID 118571098) is (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is N#C/C(=C/c1c[nH]c2ccc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The InChIKey is SLMGNEOUWLXUHN-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H12N4O3S/c22-10-13-1-4-19-18(7-13)16(12-24-19)8-15(11-23)21(26)25-17-3-2-14-5-6-29(27,28)20(14)9-17/h1-9,12,24H,(H,25,26)/b15-8-.
What are the key properties of (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide has a molecular weight of 400.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is sourced from PubChem (CID 118571098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).