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

C30H39N3O2S — CID 145041288

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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)N1CCCCC1.CC
InChIInChI=1S/C28H33N3O2S.C2H6/c1-20-16-23(9-8-22(20)17-21(2)31-13-6-5-7-14-31)26-11-10-25(34-26)18-24(19-29)27(33)30-28(3,4)12-15-32;1-2/h8-11,16-18,32H,1-2,5-7,12-15H2,3-4H3,(H,30,33);1-2H3/b22-17-,24-18+;
InChIKeySSFJQDMBPAHVLV-NJPLDVBJSA-N
MW505.73 g/mol
LogP4.82
Rot. Bonds8

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (PubChem CID 145041288) has the molecular formula C30H39N3O2S and a molecular weight of 505.73 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane
PubChem CID145041288
Molecular FormulaC30H39N3O2S
Molecular Weight505.73 g/mol
Exact Mass505.28
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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)N1CCCCC1.CC
InChIInChI=1S/C28H33N3O2S.C2H6/c1-20-16-23(9-8-22(20)17-21(2)31-13-6-5-7-14-31)26-11-10-25(34-26)18-24(19-29)27(33)30-28(3,4)12-15-32;1-2/h8-11,16-18,32H,1-2,5-7,12-15H2,3-4H3,(H,30,33);1-2H3/b22-17-,24-18+;
InChIKeySSFJQDMBPAHVLV-NJPLDVBJSA-N
XLogP4.82
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
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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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-piperidin-1-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-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (CID 145041288) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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-piperidin-1-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-piperidin-1-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)N1CCCCC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The InChIKey is SSFJQDMBPAHVLV-NJPLDVBJSA-N. The full InChI is InChI=1S/C28H33N3O2S.C2H6/c1-20-16-23(9-8-22(20)17-21(2)31-13-6-5-7-14-31)26-11-10-25(34-26)18-24(19-29)27(33)30-28(3,4)12-15-32;1-2/h8-11,16-18,32H,1-2,5-7,12-15H2,3-4H3,(H,30,33);1-2H3/b22-17-,24-18+;.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-(2-piperidin-1-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-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane has a molecular weight of 505.73 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-piperidin-1-ylprop-2-enylidene)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 145041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).