(6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126097324) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126097324
Molecular Formula	C35H36N2O5S
Molecular Weight	596.75 g/mol
Exact Mass	596.23
IUPAC Name	(6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc2c(c1)OCO2
InChI	InChI=1S/C35H36N2O5S/c1-35(2,3)24-12-13-26-31(18-24)43-34(32(26)33(38)37-25-8-6-5-7-9-25)36-19-22-10-14-27(29(16-22)39-4)40-20-23-11-15-28-30(17-23)42-21-41-28/h5-11,14-17,19,24H,12-13,18,20-21H2,1-4H3,(H,37,38)/t24-/m1/s1
InChIKey	OBILGAJDNZAZSU-XMMPIXPASA-N
XLogP	8.22
TPSA	78.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126097324) is (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc2c(c1)OCO2.

What is the InChIKey of (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is OBILGAJDNZAZSU-XMMPIXPASA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-35(2,3)24-12-13-26-31(18-24)43-34(32(26)33(38)37-25-8-6-5-7-9-25)36-19-22-10-14-27(29(16-22)39-4)40-20-23-11-15-28-30(17-23)42-21-41-28/h5-11,14-17,19,24H,12-13,18,20-21H2,1-4H3,(H,37,38)/t24-/m1/s1.

What are the key properties of (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126097324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).