2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate

C24H22N2O4S — CID 59889587

IUPAC2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2ccccc2)C2=C(N1)c1ccccc1CCS2(=O)=O
InChIInChI=1S/C24H22N2O4S/c1-16-20(24(27)30-14-7-13-25)21(18-9-3-2-4-10-18)23-22(26-16)19-11-6-5-8-17(19)12-15-31(23,28)29/h2-6,8-11,21,26H,7,12,14-15H2,1H3
InChIKeyNGHOIUDQCNWDLI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.44
Rot. Bonds4

About 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate

2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate (PubChem CID 59889587) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
PubChem CID59889587
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2ccccc2)C2=C(N1)c1ccccc1CCS2(=O)=O
InChIInChI=1S/C24H22N2O4S/c1-16-20(24(27)30-14-7-13-25)21(18-9-3-2-4-10-18)23-22(26-16)19-11-6-5-8-17(19)12-15-31(23,28)29/h2-6,8-11,21,26H,7,12,14-15H2,1H3
InChIKeyNGHOIUDQCNWDLI-UHFFFAOYSA-N
XLogP3.44
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate (CID 59889587) is 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate is CC1=C(C(=O)OCCC#N)C(c2ccccc2)C2=C(N1)c1ccccc1CCS2(=O)=O.
What is the InChIKey of 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The InChIKey is NGHOIUDQCNWDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-20(24(27)30-14-7-13-25)21(18-9-3-2-4-10-18)23-22(26-16)19-11-6-5-8-17(19)12-15-31(23,28)29/h2-6,8-11,21,26H,7,12,14-15H2,1H3.
What are the key properties of 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-methyl-5,5-dioxo-4-phenyl-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 59889587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).