2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23ClF3N3O2S — CID 2116424

IUPAC2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H23ClF3N3O2S/c1-10(2)17(27-14-8-7-11(9-13(14)22)21(23,24)25)19(30)28-20-16(18(26)29)12-5-3-4-6-15(12)31-20/h7-10,17,27H,3-6H2,1-2H3,(H2,26,29)(H,28,30)/t17-/m1/s1
InChIKeyQKPIVAMVYSLJAK-QGZVFWFLSA-N
MW473.95 g/mol
LogP5.47
Rot. Bonds6

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

2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2116424) has the molecular formula C21H23ClF3N3O2S and a molecular weight of 473.95 g/mol. Its IUPAC name is 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2116424
Molecular FormulaC21H23ClF3N3O2S
Molecular Weight473.95 g/mol
Exact Mass473.12
IUPAC Name2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H23ClF3N3O2S/c1-10(2)17(27-14-8-7-11(9-13(14)22)21(23,24)25)19(30)28-20-16(18(26)29)12-5-3-4-6-15(12)31-20/h7-10,17,27H,3-6H2,1-2H3,(H2,26,29)(H,28,30)/t17-/m1/s1
InChIKeyQKPIVAMVYSLJAK-QGZVFWFLSA-N
XLogP5.47
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.95
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2116424) is 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QKPIVAMVYSLJAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2S/c1-10(2)17(27-14-8-7-11(9-13(14)22)21(23,24)25)19(30)28-20-16(18(26)29)12-5-3-4-6-15(12)31-20/h7-10,17,27H,3-6H2,1-2H3,(H2,26,29)(H,28,30)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 473.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2116424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).