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

C17H17FN2O2S — CID 4596701

IUPAC2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(NC(=O)c3ccc(F)cc3)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FN2O2S/c1-9-2-7-13-12(8-9)14(15(19)21)17(23-13)20-16(22)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,19,21)(H,20,22)
InChIKeyMLTARBVWUBMUJR-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.36
Rot. Bonds3

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

2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4596701) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4596701
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(NC(=O)c3ccc(F)cc3)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FN2O2S/c1-9-2-7-13-12(8-9)14(15(19)21)17(23-13)20-16(22)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,19,21)(H,20,22)
InChIKeyMLTARBVWUBMUJR-UHFFFAOYSA-N
XLogP3.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(5R)-2-[(4-bromobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991863
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
(5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090955
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5044625
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4317068
(6R)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184350
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090919
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
(5R)-5-methyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090873

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4596701) is 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2sc(NC(=O)c3ccc(F)cc3)c(C(N)=O)c2C1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MLTARBVWUBMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-9-2-7-13-12(8-9)14(15(19)21)17(23-13)20-16(22)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4596701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).