(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide

C23H19FN4OS — CID 1285801

IUPAC(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1sc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3F)c2C)c(C#N)c1C
InChIInChI=1S/C23H19FN4OS/c1-13-9-17(15(3)28(13)23-19(12-26)14(2)16(4)30-23)10-18(11-25)22(29)27-21-8-6-5-7-20(21)24/h5-10H,1-4H3,(H,27,29)/b18-10+
InChIKeyZQOLEDPUKMXRBO-VCHYOVAHSA-N
MW418.50 g/mol
LogP5.33
Rot. Bonds4

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

(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 1285801) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID1285801
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1sc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3F)c2C)c(C#N)c1C
InChIInChI=1S/C23H19FN4OS/c1-13-9-17(15(3)28(13)23-19(12-26)14(2)16(4)30-23)10-18(11-25)22(29)27-21-8-6-5-7-20(21)24/h5-10H,1-4H3,(H,27,29)/b18-10+
InChIKeyZQOLEDPUKMXRBO-VCHYOVAHSA-N
XLogP5.33
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.33
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-[2,5-Dimethyl-3-(2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile
CID 1930867
2-{2,5-dimethyl-3-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}-4,5-dimethyl-3-thiophenecarbonitrile
CID 1370249
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
2-{3-[(Z)-(1-ethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethylthiophene-3-carbonitrile
CID 1929721
(2E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1254243
5-{[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylene}-2-thioxo-1,3-thiazol idin-4-one
CID 1923575
2-{3-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-thiophenecarbonitrile
CID 1369306
2-cyano-3-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)acrylamide
CID 1351293
2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(4-fluorophenyl)acrylamide
CID 1351508
(5Z)-5-{[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 1338061
2-Cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-N~1~-(2-thienylmethyl)acrylamide
CID 1405180
5-[[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363770

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (CID 1285801) is (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is Cc1sc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3F)c2C)c(C#N)c1C.
What is the InChIKey of (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is ZQOLEDPUKMXRBO-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-13-9-17(15(3)28(13)23-19(12-26)14(2)16(4)30-23)10-18(11-25)22(29)27-21-8-6-5-7-20(21)24/h5-10H,1-4H3,(H,27,29)/b18-10+.
What are the key properties of (E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 5.33, 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-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1285801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).