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

C33H45N3O2S — CID 145041305

IUPAC(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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)N1CCCCC1.CC
InChIInChI=1S/C31H39N3O2S.C2H6/c1-7-26(34-16-9-8-10-17-34)20-24-11-12-25(19-22(24)2)29-14-13-28(37-29)23(3)27(21-32)30(35)33-31(4,5)15-18-36-6;1-2/h7,11-14,19-20H,2,8-10,15-18H2,1,3-6H3,(H,33,35);1-2H3/b24-20-,26-7-,27-23+;
InChIKeyIQCFBQXOSSIFEX-MTZGRBKVSA-N
MW547.81 g/mol
LogP6.25
Rot. Bonds9

About (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (PubChem CID 145041305) has the molecular formula C33H45N3O2S and a molecular weight of 547.81 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane
PubChem CID145041305
Molecular FormulaC33H45N3O2S
Molecular Weight547.81 g/mol
Exact Mass547.32
IUPAC Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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)N1CCCCC1.CC
InChIInChI=1S/C31H39N3O2S.C2H6/c1-7-26(34-16-9-8-10-17-34)20-24-11-12-25(19-22(24)2)29-14-13-28(37-29)23(3)27(21-32)30(35)33-31(4,5)15-18-36-6;1-2/h7,11-14,19-20H,2,8-10,15-18H2,1,3-6H3,(H,33,35);1-2H3/b24-20-,26-7-,27-23+;
InChIKeyIQCFBQXOSSIFEX-MTZGRBKVSA-N
XLogP6.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 56.25
H-Bond Donors ≤ 51
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-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane (CID 145041305) is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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-piperidin-1-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-piperidin-1-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)N1CCCCC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane?
The InChIKey is IQCFBQXOSSIFEX-MTZGRBKVSA-N. The full InChI is InChI=1S/C31H39N3O2S.C2H6/c1-7-26(34-16-9-8-10-17-34)20-24-11-12-25(19-22(24)2)29-14-13-28(37-29)23(3)27(21-32)30(35)33-31(4,5)15-18-36-6;1-2/h7,11-14,19-20H,2,8-10,15-18H2,1,3-6H3,(H,33,35);1-2H3/b24-20-,26-7-,27-23+;.
What are the key properties of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane has a molecular weight of 547.81 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide;ethane is sourced from PubChem (CID 145041305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).