(E)-2-cyano-N-(4-hydroxy-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

C30H37N3O2S — CID 144927714

IUPAC(E)-2-cyano-N-(4-hydroxy-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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)N1CCCCC1
InChIInChI=1S/C30H37N3O2S/c1-6-25(33-15-8-7-9-16-33)19-23-10-11-24(18-21(23)2)28-13-12-27(36-28)22(3)26(20-31)29(35)32-30(4,5)14-17-34/h6,10-13,18-19,34H,2,7-9,14-17H2,1,3-5H3,(H,32,35)/b23-19-,25-6-,26-22+
InChIKeyGHKIQPOCUZUZKY-IPQGLQABSA-N
MW503.71 g/mol
LogP4.57
Rot. Bonds8

About (E)-2-cyano-N-(4-hydroxy-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

(E)-2-cyano-N-(4-hydroxy-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 (PubChem CID 144927714) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-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.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxy-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
PubChem CID144927714
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC Name(E)-2-cyano-N-(4-hydroxy-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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)N1CCCCC1
InChIInChI=1S/C30H37N3O2S/c1-6-25(33-15-8-7-9-16-33)19-23-10-11-24(18-21(23)2)28-13-12-27(36-28)22(3)26(20-31)29(35)32-30(4,5)14-17-34/h6,10-13,18-19,34H,2,7-9,14-17H2,1,3-5H3,(H,32,35)/b23-19-,25-6-,26-22+
InChIKeyGHKIQPOCUZUZKY-IPQGLQABSA-N
XLogP4.57
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-hydroxy-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?
The IUPAC name of (E)-2-cyano-N-(4-hydroxy-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 (CID 144927714) is (E)-2-cyano-N-(4-hydroxy-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.
What is the SMILES notation for (E)-2-cyano-N-(4-hydroxy-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?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-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 is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)s2)cc/c1=C/C(=C\C)N1CCCCC1.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-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?
The InChIKey is GHKIQPOCUZUZKY-IPQGLQABSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-6-25(33-15-8-7-9-16-33)19-23-10-11-24(18-21(23)2)28-13-12-27(36-28)22(3)26(20-31)29(35)32-30(4,5)14-17-34/h6,10-13,18-19,34H,2,7-9,14-17H2,1,3-5H3,(H,32,35)/b23-19-,25-6-,26-22+.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-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?
(E)-2-cyano-N-(4-hydroxy-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 has a molecular weight of 503.71 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(E)-2-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide is sourced from PubChem (CID 144927714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).