methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C19H21BrF3N3O3S — CID 3449336

IUPACmethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCCC2
InChIInChI=1S/C19H21BrF3N3O3S/c1-10-15(20)16(19(21,22)23)25-26(10)9-13(27)24-17-14(18(28)29-2)11-7-5-3-4-6-8-12(11)30-17/h3-9H2,1-2H3,(H,24,27)
InChIKeyIWDWYZWKFBZYGL-UHFFFAOYSA-N
MW508.36 g/mol
LogP5.12
Rot. Bonds4

About methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 3449336) has the molecular formula C19H21BrF3N3O3S and a molecular weight of 508.36 g/mol. Its IUPAC name is methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID3449336
Molecular FormulaC19H21BrF3N3O3S
Molecular Weight508.36 g/mol
Exact Mass507.04
IUPAC Namemethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCCC2
InChIInChI=1S/C19H21BrF3N3O3S/c1-10-15(20)16(19(21,22)23)25-26(10)9-13(27)24-17-14(18(28)29-2)11-7-5-3-4-6-8-12(11)30-17/h3-9H2,1-2H3,(H,24,27)
InChIKeyIWDWYZWKFBZYGL-UHFFFAOYSA-N
XLogP5.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 3449336) is methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is IWDWYZWKFBZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O3S/c1-10-15(20)16(19(21,22)23)25-26(10)9-13(27)24-17-14(18(28)29-2)11-7-5-3-4-6-8-12(11)30-17/h3-9H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 508.36 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3449336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).