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

C18H17F3N2O2S — CID 7090919

IUPAC(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H17F3N2O2S/c1-9-5-6-13-12(7-9)14(15(22)24)17(26-13)23-16(25)10-3-2-4-11(8-10)18(19,20)21/h2-4,8-9H,5-7H2,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1
InChIKeyQRGQCDOQMUYJEH-SECBINFHSA-N
MW382.41 g/mol
LogP4.24
Rot. Bonds3

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

(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7090919) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7090919
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H17F3N2O2S/c1-9-5-6-13-12(7-9)14(15(22)24)17(26-13)23-16(25)10-3-2-4-11(8-10)18(19,20)21/h2-4,8-9H,5-7H2,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1
InChIKeyQRGQCDOQMUYJEH-SECBINFHSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4596701
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
CID 2321006
(5R)-2-[(4-bromobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991863
6-methyl-2-[(3-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16833084
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
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
N-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474999
(5R)-5-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7012950
(5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090955
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7090919) is (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2sc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1.
What is the InChIKey of (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QRGQCDOQMUYJEH-SECBINFHSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-9-5-6-13-12(7-9)14(15(22)24)17(26-13)23-16(25)10-3-2-4-11(8-10)18(19,20)21/h2-4,8-9H,5-7H2,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1.
What are the key properties of (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7090919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).