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

C39H61N3O3S — CID 145041272

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane
SMILESC=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)NCCC(C)CC.CC(C)C.CCCOCCC
InChIInChI=1S/C29H37N3O2S.C6H14O.C4H10/c1-7-20(2)12-14-31-22(4)17-23-8-9-24(16-21(23)3)27-11-10-26(35-27)18-25(19-30)28(34)32-29(5,6)13-15-33;1-3-5-7-6-4-2;1-4(2)3/h8-11,16-18,20,31,33H,3-4,7,12-15H2,1-2,5-6H3,(H,32,34);3-6H2,1-2H3;4H,1-3H3/b23-17-,25-18+;;
InChIKeyMJJSESHBIUMUNX-UUIMNBCUSA-N
MW652.00 g/mol
LogP7.81
Rot. Bonds16

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane (PubChem CID 145041272) has the molecular formula C39H61N3O3S and a molecular weight of 652.00 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane
PubChem CID145041272
Molecular FormulaC39H61N3O3S
Molecular Weight652.00 g/mol
Exact Mass651.44
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane
SMILESC=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)NCCC(C)CC.CC(C)C.CCCOCCC
InChIInChI=1S/C29H37N3O2S.C6H14O.C4H10/c1-7-20(2)12-14-31-22(4)17-23-8-9-24(16-21(23)3)27-11-10-26(35-27)18-25(19-30)28(34)32-29(5,6)13-15-33;1-3-5-7-6-4-2;1-4(2)3/h8-11,16-18,20,31,33H,3-4,7,12-15H2,1-2,5-6H3,(H,32,34);3-6H2,1-2H3;4H,1-3H3/b23-17-,25-18+;;
InChIKeyMJJSESHBIUMUNX-UUIMNBCUSA-N
XLogP7.81
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.00
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane?
The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane (CID 145041272) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane.
What is the SMILES notation for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane is C=C(/C=c1/ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc1=C)NCCC(C)CC.CC(C)C.CCCOCCC.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane?
The InChIKey is MJJSESHBIUMUNX-UUIMNBCUSA-N. The full InChI is InChI=1S/C29H37N3O2S.C6H14O.C4H10/c1-7-20(2)12-14-31-22(4)17-23-8-9-24(16-21(23)3)27-11-10-26(35-27)18-25(19-30)28(34)32-29(5,6)13-15-33;1-3-5-7-6-4-2;1-4(2)3/h8-11,16-18,20,31,33H,3-4,7,12-15H2,1-2,5-6H3,(H,32,34);3-6H2,1-2H3;4H,1-3H3/b23-17-,25-18+;;.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane?
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane has a molecular weight of 652.00 g/mol, XLogP of 7.81, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-methylpentylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide;2-methylpropane;1-propoxypropane is sourced from PubChem (CID 145041272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).