2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C16H14FNO3S — CID 2063873

IUPAC2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)
InChIKeyBEBKZRVTISOKIU-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.72
Rot. Bonds3

About 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2063873) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2063873
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)
InChIKeyBEBKZRVTISOKIU-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-[3-(azepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-fluorobenzamide
CID 1043329
N-(3-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
CID 70985461
N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276408
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-fluoro-N-[3-(piperidin-1-ium-1-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 3460783
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2063873) is 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is BEBKZRVTISOKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2063873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).