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

C21H24FNO4S — CID 139403822

IUPAC6-tert-butyl-2-[(2-fluoro-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)c1
InChIInChI=1S/C21H24FNO4S/c1-21(2,3)11-5-7-14-16(9-11)28-19(17(14)20(25)26)23-18(24)13-8-6-12(27-4)10-15(13)22/h6,8,10-11H,5,7,9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyGQZKEVJXWMOBEZ-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.00
Rot. Bonds4

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

6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 139403822) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID139403822
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name6-tert-butyl-2-[(2-fluoro-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)c1
InChIInChI=1S/C21H24FNO4S/c1-21(2,3)11-5-7-14-16(9-11)28-19(17(14)20(25)26)23-18(24)13-8-6-12(27-4)10-15(13)22/h6,8,10-11H,5,7,9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyGQZKEVJXWMOBEZ-UHFFFAOYSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

6-tert-butyl-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139403824
(6S)-6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7334028
6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3606855
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167013
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
6-tert-butyl-N-ethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2899401
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569867
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1038085
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 139403822) is 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-[(2-fluoro-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)c1.
What is the InChIKey of 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is GQZKEVJXWMOBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-21(2,3)11-5-7-14-16(9-11)28-19(17(14)20(25)26)23-18(24)13-8-6-12(27-4)10-15(13)22/h6,8,10-11H,5,7,9H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-tert-butyl-2-[(2-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 5.00, 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-fluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139403822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).