[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C20H24ClN3O5S — CID 46693553

IUPAC[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2c(C)nn(C)c2Cl)sc2c1CCCC2
InChIInChI=1S/C20H24ClN3O5S/c1-5-28-19(26)15-12-8-6-7-9-13(12)30-18(15)22-17(25)11(3)29-20(27)14-10(2)23-24(4)16(14)21/h11H,5-9H2,1-4H3,(H,22,25)
InChIKeyOQQFYZJSCYSFIZ-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.68
Rot. Bonds6

About [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693553) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693553
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2c(C)nn(C)c2Cl)sc2c1CCCC2
InChIInChI=1S/C20H24ClN3O5S/c1-5-28-19(26)15-12-8-6-7-9-13(12)30-18(15)22-17(25)11(3)29-20(27)14-10(2)23-24(4)16(14)21/h11H,5-9H2,1-4H3,(H,22,25)
InChIKeyOQQFYZJSCYSFIZ-UHFFFAOYSA-N
XLogP3.68
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315
[(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 135907097
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4213529
ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24631116
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
propyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476924
ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55443266
ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
CID 4765151
ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454618

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693553) is [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2c(C)nn(C)c2Cl)sc2c1CCCC2.
What is the InChIKey of [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is OQQFYZJSCYSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-5-28-19(26)15-12-8-6-7-9-13(12)30-18(15)22-17(25)11(3)29-20(27)14-10(2)23-24(4)16(14)21/h11H,5-9H2,1-4H3,(H,22,25).
What are the key properties of [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).