6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C21H23F2NO4S — CID 139403824

IUPAC6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C(C)(C)C)C3)c(F)c1F
InChIInChI=1S/C21H23F2NO4S/c1-21(2,3)10-5-6-11-14(9-10)29-19(15(11)20(26)27)24-18(25)12-7-8-13(28-4)17(23)16(12)22/h7-8,10H,5-6,9H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyZOPBOQHPAOCIET-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.14
Rot. Bonds4

About 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 139403824) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID139403824
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C(C)(C)C)C3)c(F)c1F
InChIInChI=1S/C21H23F2NO4S/c1-21(2,3)10-5-6-11-14(9-10)29-19(15(11)20(26)27)24-18(25)12-7-8-13(28-4)17(23)16(12)22/h7-8,10H,5-6,9H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyZOPBOQHPAOCIET-UHFFFAOYSA-N
XLogP5.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 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-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139403822
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
(6S)-6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7334028
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3606855
ethyl 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide
CID 3336151
methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1038085
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167013
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4525376
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 139403824) is 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C(C)(C)C)C3)c(F)c1F.
What is the InChIKey of 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZOPBOQHPAOCIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-21(2,3)10-5-6-11-14(9-10)29-19(15(11)20(26)27)24-18(25)12-7-8-13(28-4)17(23)16(12)22/h7-8,10H,5-6,9H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 423.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).