(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085913) has the molecular formula C35H35N3O2S and a molecular weight of 561.75 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	137085913
Molecular Formula	C35H35N3O2S
Molecular Weight	561.75 g/mol
Exact Mass	561.24
IUPAC Name	(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	COc1ccc2[nH]c(-c3ccccc3)c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)c2c1
InChI	InChI=1S/C35H35N3O2S/c1-35(2,3)23-15-17-26-30(19-23)41-34(31(26)33(39)37-24-13-9-6-10-14-24)36-21-28-27-20-25(40-4)16-18-29(27)38-32(28)22-11-7-5-8-12-22/h5-14,16,18,20-21,23,38H,15,17,19H2,1-4H3,(H,37,39)/t23-/m0/s1
InChIKey	PBDFWZIIWJBKMV-QHCPKHFHSA-N
XLogP	9.06
TPSA	66.48 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085913) is (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc2[nH]c(-c3ccccc3)c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)c2c1.

What is the InChIKey of (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PBDFWZIIWJBKMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H35N3O2S/c1-35(2,3)23-15-17-26-30(19-23)41-34(31(26)33(39)37-24-13-9-6-10-14-24)36-21-28-27-20-25(40-4)16-18-29(27)38-32(28)22-11-7-5-8-12-22/h5-14,16,18,20-21,23,38H,15,17,19H2,1-4H3,(H,37,39)/t23-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 9.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).