N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H31N3OS — CID 6105524

IUPACN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(C(=O)N/N=C\c3cn(Cc4ccccc4)c4ccccc34)csc2C1
InChIInChI=1S/C29H31N3OS/c1-29(2,3)22-13-14-24-25(19-34-27(24)15-22)28(33)31-30-16-21-18-32(17-20-9-5-4-6-10-20)26-12-8-7-11-23(21)26/h4-12,16,18-19,22H,13-15,17H2,1-3H3,(H,31,33)/b30-16-
InChIKeyGNKJTAIDPKPGPC-UHBFCERESA-N
MW469.65 g/mol
LogP6.67
Rot. Bonds5

About N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6105524) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6105524
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC NameN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(C(=O)N/N=C\c3cn(Cc4ccccc4)c4ccccc34)csc2C1
InChIInChI=1S/C29H31N3OS/c1-29(2,3)22-13-14-24-25(19-34-27(24)15-22)28(33)31-30-16-21-18-32(17-20-9-5-4-6-10-20)26-12-8-7-11-23(21)26/h4-12,16,18-19,22H,13-15,17H2,1-3H3,(H,31,33)/b30-16-
InChIKeyGNKJTAIDPKPGPC-UHBFCERESA-N
XLogP6.67
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6105524) is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(C(=O)N/N=C\c3cn(Cc4ccccc4)c4ccccc34)csc2C1.
What is the InChIKey of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GNKJTAIDPKPGPC-UHBFCERESA-N. The full InChI is InChI=1S/C29H31N3OS/c1-29(2,3)22-13-14-24-25(19-34-27(24)15-22)28(33)31-30-16-21-18-32(17-20-9-5-4-6-10-20)26-12-8-7-11-23(21)26/h4-12,16,18-19,22H,13-15,17H2,1-3H3,(H,31,33)/b30-16-.
What are the key properties of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6105524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).