(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide

C25H21FN4OS — CID 1351508

IUPAC(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H21FN4OS/c1-15-11-17(12-18(13-27)24(31)29-20-9-7-19(26)8-10-20)16(2)30(15)25-22(14-28)21-5-3-4-6-23(21)32-25/h7-12H,3-6H2,1-2H3,(H,29,31)/b18-12+
InChIKeyXFOLMPCBGYMRLG-LDADJPATSA-N
MW444.54 g/mol
LogP5.59
Rot. Bonds4

About (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1351508) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID1351508
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H21FN4OS/c1-15-11-17(12-18(13-27)24(31)29-20-9-7-19(26)8-10-20)16(2)30(15)25-22(14-28)21-5-3-4-6-23(21)32-25/h7-12H,3-6H2,1-2H3,(H,29,31)/b18-12+
InChIKeyXFOLMPCBGYMRLG-LDADJPATSA-N
XLogP5.59
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.59
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-(3-{[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1203083
2-{3-[(2,5-dioxo-4-imidazolidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1232559
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
2-(2,5-dimethyl-3-{(E)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1597719
2-[3-[(E)-[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1914572
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-cyano-6-thiophen-2-ylpyridin-2-yl)sulfanylacetamide
CID 1772635
2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1203092
2-Cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-N~1~-(2-thienylmethyl)acrylamide
CID 1405180
2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 156782979
(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 5766293
(E)-2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
CID 1880233
(E)-2-(3-((1-(2-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
CID 992874

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide (CID 1351508) is (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is XFOLMPCBGYMRLG-LDADJPATSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-15-11-17(12-18(13-27)24(31)29-20-9-7-19(26)8-10-20)16(2)30(15)25-22(14-28)21-5-3-4-6-23(21)32-25/h7-12H,3-6H2,1-2H3,(H,29,31)/b18-12+.
What are the key properties of (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 444.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1351508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).