(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C27H28N3O3S+ — CID 153371495

IUPAC(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc([N+]4=CCOCC4)ccc3c2)s1
InChIInChI=1S/C27H27N3O3S/c1-27(2,9-12-31)29-26(32)22(18-28)17-24-7-8-25(34-24)21-4-3-20-16-23(6-5-19(20)15-21)30-10-13-33-14-11-30/h3-8,10,15-17,31H,9,11-14H2,1-2H3/p+1/b22-17+
InChIKeyHVEAFERPNLZEEY-OQKWZONESA-O
MW474.61 g/mol
LogP4.50
Rot. Bonds7

About (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 153371495) has the molecular formula C27H28N3O3S+ and a molecular weight of 474.61 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID153371495
Molecular FormulaC27H28N3O3S+
Molecular Weight474.61 g/mol
Exact Mass474.18
IUPAC Name(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc([N+]4=CCOCC4)ccc3c2)s1
InChIInChI=1S/C27H27N3O3S/c1-27(2,9-12-31)29-26(32)22(18-28)17-24-7-8-25(34-24)21-4-3-20-16-23(6-5-19(20)15-21)30-10-13-33-14-11-30/h3-8,10,15-17,31H,9,11-14H2,1-2H3/p+1/b22-17+
InChIKeyHVEAFERPNLZEEY-OQKWZONESA-O
XLogP4.50
TPSA85.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 153371495) is (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc([N+]4=CCOCC4)ccc3c2)s1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is HVEAFERPNLZEEY-OQKWZONESA-O. The full InChI is InChI=1S/C27H27N3O3S/c1-27(2,9-12-31)29-26(32)22(18-28)17-24-7-8-25(34-24)21-4-3-20-16-23(6-5-19(20)15-21)30-10-13-33-14-11-30/h3-8,10,15-17,31H,9,11-14H2,1-2H3/p+1/b22-17+.
What are the key properties of (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 474.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)naphthalen-2-yl]thiophen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 153371495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).