(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane

C29H37N3O3S — CID 145041331

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane
SMILESC=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)N1CCOCC1.CC
InChIInChI=1S/C27H31N3O3S.C2H6/c1-19-15-22(6-5-21(19)16-20(2)30-10-13-33-14-11-30)25-8-7-24(34-25)17-23(18-28)26(32)29-27(3,4)9-12-31;1-2/h5-8,15-17,31H,1-2,9-14H2,3-4H3,(H,29,32);1-2H3/b21-16-,23-17+;
InChIKeyRSFJDIOQTPLNPP-QEROJWIXSA-N
MW507.70 g/mol
LogP3.66
Rot. Bonds8

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (PubChem CID 145041331) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane
PubChem CID145041331
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane
SMILESC=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)N1CCOCC1.CC
InChIInChI=1S/C27H31N3O3S.C2H6/c1-19-15-22(6-5-21(19)16-20(2)30-10-13-33-14-11-30)25-8-7-24(34-25)17-23(18-28)26(32)29-27(3,4)9-12-31;1-2/h5-8,15-17,31H,1-2,9-14H2,3-4H3,(H,29,32);1-2H3/b21-16-,23-17+;
InChIKeyRSFJDIOQTPLNPP-QEROJWIXSA-N
XLogP3.66
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (CID 145041331) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane is C=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)N1CCOCC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The InChIKey is RSFJDIOQTPLNPP-QEROJWIXSA-N. The full InChI is InChI=1S/C27H31N3O3S.C2H6/c1-19-15-22(6-5-21(19)16-20(2)30-10-13-33-14-11-30)25-8-7-24(34-25)17-23(18-28)26(32)29-27(3,4)9-12-31;1-2/h5-8,15-17,31H,1-2,9-14H2,3-4H3,(H,29,32);1-2H3/b21-16-,23-17+;.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane has a molecular weight of 507.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-morpholin-4-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 145041331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).