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

C33H46N4O3S — CID 153371514

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)NCCN1CCOCC1.CC
InChIInChI=1S/C31H40N4O3S.C2H6/c1-6-26(33-12-13-35-14-17-38-18-15-35)20-24-7-8-25(19-22(24)2)29-10-9-28(39-29)23(3)27(21-32)30(37)34-31(4,5)11-16-36;1-2/h6-10,19-20,33,36H,2,11-18H2,1,3-5H3,(H,34,37);1-2H3/b24-20-,26-6-,27-23+;
InChIKeyUELNOJXJMJOEFL-LNGVPRMISA-N
MW578.82 g/mol
LogP4.03
Rot. Bonds11

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

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (PubChem CID 153371514) has the molecular formula C33H46N4O3S and a molecular weight of 578.82 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane
PubChem CID153371514
Molecular FormulaC33H46N4O3S
Molecular Weight578.82 g/mol
Exact Mass578.33
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)NCCN1CCOCC1.CC
InChIInChI=1S/C31H40N4O3S.C2H6/c1-6-26(33-12-13-35-14-17-38-18-15-35)20-24-7-8-25(19-22(24)2)29-10-9-28(39-29)23(3)27(21-32)30(37)34-31(4,5)11-16-36;1-2/h6-10,19-20,33,36H,2,11-18H2,1,3-5H3,(H,34,37);1-2H3/b24-20-,26-6-,27-23+;
InChIKeyUELNOJXJMJOEFL-LNGVPRMISA-N
XLogP4.03
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.82
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (CID 153371514) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-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-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)NCCN1CCOCC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The InChIKey is UELNOJXJMJOEFL-LNGVPRMISA-N. The full InChI is InChI=1S/C31H40N4O3S.C2H6/c1-6-26(33-12-13-35-14-17-38-18-15-35)20-24-7-8-25(19-22(24)2)29-10-9-28(39-29)23(3)27(21-32)30(37)34-31(4,5)11-16-36;1-2/h6-10,19-20,33,36H,2,11-18H2,1,3-5H3,(H,34,37);1-2H3/b24-20-,26-6-,27-23+;.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane has a molecular weight of 578.82 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(E)-2-(2-morpholin-4-ylethylamino)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane is sourced from PubChem (CID 153371514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).