N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C28H29N3O3S — CID 143131214

IUPACN-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESC=C/C(CN1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1)=C(\C=C)OC
InChIInChI=1S/C28H29N3O3S/c1-5-20(23(6-2)34-4)17-31-24(32)18-35-28-25(21-14-10-11-15-22(21)30(28)3)26(31)27(33)29-16-19-12-8-7-9-13-19/h5-15,26H,1-2,16-18H2,3-4H3,(H,29,33)/b23-20-
InChIKeyZAVHXLRUIRWTEN-ATJXCDBQSA-N
MW487.63 g/mol
LogP4.74
Rot. Bonds8

About N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 143131214) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID143131214
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESC=C/C(CN1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1)=C(\C=C)OC
InChIInChI=1S/C28H29N3O3S/c1-5-20(23(6-2)34-4)17-31-24(32)18-35-28-25(21-14-10-11-15-22(21)30(28)3)26(31)27(33)29-16-19-12-8-7-9-13-19/h5-15,26H,1-2,16-18H2,3-4H3,(H,29,33)/b23-20-
InChIKeyZAVHXLRUIRWTEN-ATJXCDBQSA-N
XLogP4.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 143131214) is N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is C=C/C(CN1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1)=C(\C=C)OC.
What is the InChIKey of N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ZAVHXLRUIRWTEN-ATJXCDBQSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-5-20(23(6-2)34-4)17-31-24(32)18-35-28-25(21-14-10-11-15-22(21)30(28)3)26(31)27(33)29-16-19-12-8-7-9-13-19/h5-15,26H,1-2,16-18H2,3-4H3,(H,29,33)/b23-20-.
What are the key properties of N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 143131214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).