methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C29H32N2O4S — CID 3528104

IUPACmethyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H32N2O4S/c1-29(2,3)19-14-15-21-23(17-19)36-27(31-24(32)16-18-10-6-5-7-11-18)25(21)26(33)30-22-13-9-8-12-20(22)28(34)35-4/h5-13,19H,14-17H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyDSIXZVPQUFTYDG-UHFFFAOYSA-N
MW504.65 g/mol
LogP6.12
Rot. Bonds6

About methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 3528104) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID3528104
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Namemethyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H32N2O4S/c1-29(2,3)19-14-15-21-23(17-19)36-27(31-24(32)16-18-10-6-5-7-11-18)25(21)26(33)30-22-13-9-8-12-20(22)28(34)35-4/h5-13,19H,14-17H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyDSIXZVPQUFTYDG-UHFFFAOYSA-N
XLogP6.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate 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 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4188345
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437
methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3362127
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
4-[[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 3455752
(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6958737
6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16722090
2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3703327

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 3528104) is methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is DSIXZVPQUFTYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-29(2,3)19-14-15-21-23(17-19)36-27(31-24(32)16-18-10-6-5-7-11-18)25(21)26(33)30-22-13-9-8-12-20(22)28(34)35-4/h5-13,19H,14-17H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 504.65 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3528104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).