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

C23H28N2O4S — CID 991354

IUPACmethyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-13(26)24-21-19(17-11-8-15(23(2,3)4)12-18(17)30-21)20(27)25-16-9-6-14(7-10-16)22(28)29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyQMPFYNNZXIWQPP-OAHLLOKOSA-N
MW428.55 g/mol
LogP4.90
Rot. Bonds4

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

methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 991354) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID991354
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-13(26)24-21-19(17-11-8-15(23(2,3)4)12-18(17)30-21)20(27)25-16-9-6-14(7-10-16)22(28)29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyQMPFYNNZXIWQPP-OAHLLOKOSA-N
XLogP4.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(6R)-2-acetamido-6-tert-butyl-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

6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167013
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1337234
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 5007568
2-acetamido-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3597995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 991354) is methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1.
What is the InChIKey of methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is QMPFYNNZXIWQPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-13(26)24-21-19(17-11-8-15(23(2,3)4)12-18(17)30-21)20(27)25-16-9-6-14(7-10-16)22(28)29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,24,26)(H,25,27)/t15-/m1/s1.
What are the key properties of methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 428.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).