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

C32H43N3O3S — CID 144927760

IUPAC(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-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)CCOC)s2)cc/c1=C/C(=C\C)N1CCOCC1.CC
InChIInChI=1S/C30H37N3O3S.C2H6/c1-7-25(33-13-16-36-17-14-33)19-23-8-9-24(18-21(23)2)28-11-10-27(37-28)22(3)26(20-31)29(34)32-30(4,5)12-15-35-6;1-2/h7-11,18-19H,2,12-17H2,1,3-6H3,(H,32,34);1-2H3/b23-19-,25-7-,26-22+;
InChIKeyCEJGLNVQBHGMNA-SUTXWJSASA-N
MW549.78 g/mol
LogP5.10
Rot. Bonds9

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

(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (PubChem CID 144927760) has the molecular formula C32H43N3O3S and a molecular weight of 549.78 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane
PubChem CID144927760
Molecular FormulaC32H43N3O3S
Molecular Weight549.78 g/mol
Exact Mass549.30
IUPAC Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-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)CCOC)s2)cc/c1=C/C(=C\C)N1CCOCC1.CC
InChIInChI=1S/C30H37N3O3S.C2H6/c1-7-25(33-13-16-36-17-14-33)19-23-8-9-24(18-21(23)2)28-11-10-27(37-28)22(3)26(20-31)29(34)32-30(4,5)12-15-35-6;1-2/h7-11,18-19H,2,12-17H2,1,3-6H3,(H,32,34);1-2H3/b23-19-,25-7-,26-22+;
InChIKeyCEJGLNVQBHGMNA-SUTXWJSASA-N
XLogP5.10
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (CID 144927760) is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-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-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-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)CCOC)s2)cc/c1=C/C(=C\C)N1CCOCC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The InChIKey is CEJGLNVQBHGMNA-SUTXWJSASA-N. The full InChI is InChI=1S/C30H37N3O3S.C2H6/c1-7-25(33-13-16-36-17-14-33)19-23-8-9-24(18-21(23)2)28-11-10-27(37-28)22(3)26(20-31)29(34)32-30(4,5)12-15-35-6;1-2/h7-11,18-19H,2,12-17H2,1,3-6H3,(H,32,34);1-2H3/b23-19-,25-7-,26-22+;.
What are the key properties of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane has a molecular weight of 549.78 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane is sourced from PubChem (CID 144927760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).