(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide

C22H20N4O2S — CID 171905472

IUPAC(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C22H20N4O2S/c23-13-16(12-15-4-6-17(7-5-15)26-8-10-28-11-9-26)21(27)25-22-19(14-24)18-2-1-3-20(18)29-22/h4-7,12H,1-3,8-11H2,(H,25,27)/b16-12+
InChIKeyBBVGGWQAEMGCFH-FOWTUZBSSA-N
MW404.50 g/mol
LogP3.49
Rot. Bonds4

About (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide

(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 171905472) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID171905472
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C22H20N4O2S/c23-13-16(12-15-4-6-17(7-5-15)26-8-10-28-11-9-26)21(27)25-22-19(14-24)18-2-1-3-20(18)29-22/h4-7,12H,1-3,8-11H2,(H,25,27)/b16-12+
InChIKeyBBVGGWQAEMGCFH-FOWTUZBSSA-N
XLogP3.49
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 2500380
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
(E)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 6057873
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide (CID 171905472) is (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is BBVGGWQAEMGCFH-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H20N4O2S/c23-13-16(12-15-4-6-17(7-5-15)26-8-10-28-11-9-26)21(27)25-22-19(14-24)18-2-1-3-20(18)29-22/h4-7,12H,1-3,8-11H2,(H,25,27)/b16-12+.
What are the key properties of (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 171905472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).