propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H24BrN3O3S — CID 19564607

IUPACpropan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C(C)Cn2cc(Br)cn2)sc2c1CCCC2
InChIInChI=1S/C19H24BrN3O3S/c1-11(2)26-19(25)16-14-6-4-5-7-15(14)27-18(16)22-17(24)12(3)9-23-10-13(20)8-21-23/h8,10-12H,4-7,9H2,1-3H3,(H,22,24)
InChIKeyGPHWNKXRQQJJNB-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.43
Rot. Bonds6

About propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19564607) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19564607
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Namepropan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C(C)Cn2cc(Br)cn2)sc2c1CCCC2
InChIInChI=1S/C19H24BrN3O3S/c1-11(2)26-19(25)16-14-6-4-5-7-15(14)27-18(16)22-17(24)12(3)9-23-10-13(20)8-21-23/h8,10-12H,4-7,9H2,1-3H3,(H,22,24)
InChIKeyGPHWNKXRQQJJNB-UHFFFAOYSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562434
butan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562479
2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 4776078
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 28721711
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19564607) is propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)C(C)Cn2cc(Br)cn2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GPHWNKXRQQJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-11(2)26-19(25)16-14-6-4-5-7-15(14)27-18(16)22-17(24)12(3)9-23-10-13(20)8-21-23/h8,10-12H,4-7,9H2,1-3H3,(H,22,24).
What are the key properties of propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19564607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).