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

C31H42N4O2S — CID 145041515

IUPAC(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-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)CCOC)s2)cc1=C)N1CCN(C)CC1.CC
InChIInChI=1S/C29H36N4O2S.C2H6/c1-21-17-24(8-7-23(21)18-22(2)33-14-12-32(5)13-15-33)27-10-9-26(36-27)19-25(20-30)28(34)31-29(3,4)11-16-35-6;1-2/h7-10,17-19H,1-2,11-16H2,3-6H3,(H,31,34);1-2H3/b23-18-,25-19+;
InChIKeyLACVWRPNZDDTEY-GHQFQJPVSA-N
MW534.77 g/mol
LogP4.23
Rot. Bonds9

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

(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (PubChem CID 145041515) has the molecular formula C31H42N4O2S and a molecular weight of 534.77 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane
PubChem CID145041515
Molecular FormulaC31H42N4O2S
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-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)CCOC)s2)cc1=C)N1CCN(C)CC1.CC
InChIInChI=1S/C29H36N4O2S.C2H6/c1-21-17-24(8-7-23(21)18-22(2)33-14-12-32(5)13-15-33)27-10-9-26(36-27)19-25(20-30)28(34)31-29(3,4)11-16-35-6;1-2/h7-10,17-19H,1-2,11-16H2,3-6H3,(H,31,34);1-2H3/b23-18-,25-19+;
InChIKeyLACVWRPNZDDTEY-GHQFQJPVSA-N
XLogP4.23
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.77
LogP ≤ 54.23
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-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane (CID 145041515) is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-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-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-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)CCOC)s2)cc1=C)N1CCN(C)CC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
The InChIKey is LACVWRPNZDDTEY-GHQFQJPVSA-N. The full InChI is InChI=1S/C29H36N4O2S.C2H6/c1-21-17-24(8-7-23(21)18-22(2)33-14-12-32(5)13-15-33)27-10-9-26(36-27)19-25(20-30)28(34)31-29(3,4)11-16-35-6;1-2/h7-10,17-19H,1-2,11-16H2,3-6H3,(H,31,34);1-2H3/b23-18-,25-19+;.
What are the key properties of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane has a molecular weight of 534.77 g/mol, XLogP of 4.23, 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-[2-(4-methylpiperazin-1-yl)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 145041515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).