(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

C20H11N5O3S — CID 129179579

IUPAC(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
SMILESN#C/C(=C\c1c[nH]c2ncc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C20H11N5O3S/c21-8-12-5-17-15(11-24-19(17)23-10-12)6-14(9-22)20(26)25-16-2-1-13-3-4-29(27,28)18(13)7-16/h1-7,10-11H,(H,23,24)(H,25,26)/b14-6+
InChIKeyPRJYYJDZRDHESN-MKMNVTDBSA-N
MW401.41 g/mol
LogP2.74
Rot. Bonds3

About (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

(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 (PubChem CID 129179579) has the molecular formula C20H11N5O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129179579
Molecular FormulaC20H11N5O3S
Molecular Weight401.41 g/mol
Exact Mass401.06
IUPAC Name(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
SMILESN#C/C(=C\c1c[nH]c2ncc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C20H11N5O3S/c21-8-12-5-17-15(11-24-19(17)23-10-12)6-14(9-22)20(26)25-16-2-1-13-3-4-29(27,28)18(13)7-16/h1-7,10-11H,(H,23,24)(H,25,26)/b14-6+
InChIKeyPRJYYJDZRDHESN-MKMNVTDBSA-N
XLogP2.74
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571098
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
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
(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
(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
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1c[nH]c2ncc(C#N)cc12)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of (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?
The InChIKey is PRJYYJDZRDHESN-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H11N5O3S/c21-8-12-5-17-15(11-24-19(17)23-10-12)6-14(9-22)20(26)25-16-2-1-13-3-4-29(27,28)18(13)7-16/h1-7,10-11H,(H,23,24)(H,25,26)/b14-6+.
What are the key properties of (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?
(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 has a molecular weight of 401.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129179579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).