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

C30H38N4O2S — CID 156709037

IUPAC(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)s2)cc/c1=C/C(=CC)N1CCN(C)CC1
InChIInChI=1S/C30H38N4O2S/c1-7-26(34-15-13-33(5)14-16-34)19-23-8-9-24(18-22(23)2)28-11-10-27(37-28)20-25(21-31)29(35)32-30(3,4)12-17-36-6/h7-11,18-20H,2,12-17H2,1,3-6H3,(H,32,35)/b23-19-,25-20+,26-7?
InChIKeyZFKRYXKHGAIOGN-LIOOKGDZSA-N
MW518.73 g/mol
LogP3.60
Rot. Bonds9

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

(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 156709037) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide.

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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide
PubChem CID156709037
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)s2)cc/c1=C/C(=CC)N1CCN(C)CC1
InChIInChI=1S/C30H38N4O2S/c1-7-26(34-15-13-33(5)14-16-34)19-23-8-9-24(18-22(23)2)28-11-10-27(37-28)20-25(21-31)29(35)32-30(3,4)12-17-36-6/h7-11,18-20H,2,12-17H2,1,3-6H3,(H,32,35)/b23-19-,25-20+,26-7?
InChIKeyZFKRYXKHGAIOGN-LIOOKGDZSA-N
XLogP3.60
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 53.60
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'}

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

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Related Compounds

CID 144927686
CID 144927686
CID 144927714
CID 144927714
CID 144927760
CID 144927760
CID 144927825
CID 144927825
CID 144928219
CID 144928219
CID 145041272
CID 145041272
CID 145041288
CID 145041288
CID 145041305
CID 145041305
CID 145041331
CID 145041331
CID 145041515
CID 145041515
CID 153371514
CID 153371514
CID 153371584
CID 153371584

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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide?
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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide (CID 156709037) is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide.
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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide?
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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide is C=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)s2)cc/c1=C/C(=CC)N1CCN(C)CC1.
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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide?
The InChIKey is ZFKRYXKHGAIOGN-LIOOKGDZSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-7-26(34-15-13-33(5)14-16-34)19-23-8-9-24(18-22(23)2)28-11-10-27(37-28)20-25(21-31)29(35)32-30(3,4)12-17-36-6/h7-11,18-20H,2,12-17H2,1,3-6H3,(H,32,35)/b23-19-,25-20+,26-7?.
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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 518.73 g/mol, XLogP of 3.60, 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)but-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 156709037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).