2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H17F3N4O2S — CID 1222102

IUPAC2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
InChIKeyPHLXSNIEQIKENK-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.89
Rot. Bonds4

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

2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1222102) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1222102
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
InChIKeyPHLXSNIEQIKENK-UHFFFAOYSA-N
XLogP2.89
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4766382
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
propan-2-yl 2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19520867
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 996282
1-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 66875115
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772
2-[[2-(2H-tetrazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502633
2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7748216
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
ethyl 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534652
2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520450
2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51317358

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1222102) is 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PHLXSNIEQIKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24).
What are the key properties of 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1222102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).