[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22F3N3O3S2 — CID 29092253

IUPAC[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2
InChIInChI=1S/C21H22F3N3O3S2/c1-4-10(2)30-20(29)15-11-7-5-6-8-13(11)31-18(15)25-17(28)14-9-12-16(21(22,23)24)26-27(3)19(12)32-14/h9-10H,4-8H2,1-3H3,(H,25,28)/t10-/m0/s1
InChIKeyFLPFGUGVHIOLHP-JTQLQIEISA-N
MW485.55 g/mol
LogP5.80
Rot. Bonds5

About [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 29092253) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID29092253
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2
InChIInChI=1S/C21H22F3N3O3S2/c1-4-10(2)30-20(29)15-11-7-5-6-8-13(11)31-18(15)25-17(28)14-9-12-16(21(22,23)24)26-27(3)19(12)32-14/h9-10H,4-8H2,1-3H3,(H,25,28)/t10-/m0/s1
InChIKeyFLPFGUGVHIOLHP-JTQLQIEISA-N
XLogP5.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19617156
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
butan-2-yl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530816
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 993237
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
butan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455515
2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485462

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 29092253) is [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H](C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2.
What is the InChIKey of [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FLPFGUGVHIOLHP-JTQLQIEISA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-4-10(2)30-20(29)15-11-7-5-6-8-13(11)31-18(15)25-17(28)14-9-12-16(21(22,23)24)26-27(3)19(12)32-14/h9-10H,4-8H2,1-3H3,(H,25,28)/t10-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 29092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).