tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C27H35NO4S — CID 130398707

IUPACtert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2
InChIInChI=1S/C27H35NO4S/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6/h9-10,15H,7-8,11-14,16H2,1-6H3
InChIKeyUBMDEDYGKOWZNJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.27
Rot. Bonds4

About tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130398707) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130398707
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Nametert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2
InChIInChI=1S/C27H35NO4S/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6/h9-10,15H,7-8,11-14,16H2,1-6H3
InChIKeyUBMDEDYGKOWZNJ-UHFFFAOYSA-N
XLogP6.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate
CID 53187939
6-(dimethylamino)-3-thiophen-2-yl-3H-2-benzofuran-1-one
CID 20147786
3-[2,4-Bis(diethylamino)phenyl]-6-(dimethylamino)-3-thiophen-2-yl-2-benzofuran-1-one
CID 20147802
6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one
CID 70552158
Methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
CID 118238554
5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239880
5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240215
2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240572
tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130398706
tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130398709
2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398900
2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130398707) is tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is COC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2.
What is the InChIKey of tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is UBMDEDYGKOWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6/h9-10,15H,7-8,11-14,16H2,1-6H3.
What are the key properties of tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 469.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130398707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).