[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H28N2O3S — CID 2100502

IUPAC[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H]1CCc2c(C(=O)OCC(=O)N3NC(c4ccc5ccccc5c4)=C[C@@H]3c3ccccc3)csc2C1
InChIInChI=1S/C31H28N2O3S/c1-20-11-14-25-26(19-37-29(25)15-20)31(35)36-18-30(34)33-28(22-8-3-2-4-9-22)17-27(32-33)24-13-12-21-7-5-6-10-23(21)16-24/h2-10,12-13,16-17,19-20,28,32H,11,14-15,18H2,1H3/t20-,28+/m0/s1
InChIKeyBFARQCKFHODWNK-WTYVLRPYSA-N
MW508.64 g/mol
LogP6.31
Rot. Bonds5

About [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2100502) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2100502
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H]1CCc2c(C(=O)OCC(=O)N3NC(c4ccc5ccccc5c4)=C[C@@H]3c3ccccc3)csc2C1
InChIInChI=1S/C31H28N2O3S/c1-20-11-14-25-26(19-37-29(25)15-20)31(35)36-18-30(34)33-28(22-8-3-2-4-9-22)17-27(32-33)24-13-12-21-7-5-6-10-23(21)16-24/h2-10,12-13,16-17,19-20,28,32H,11,14-15,18H2,1H3/t20-,28+/m0/s1
InChIKeyBFARQCKFHODWNK-WTYVLRPYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8893838
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42985303
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55502708
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2339594
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55405103
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135521699
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2102818
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2486538
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4882954
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661346

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2100502) is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@H]1CCc2c(C(=O)OCC(=O)N3NC(c4ccc5ccccc5c4)=C[C@@H]3c3ccccc3)csc2C1.
What is the InChIKey of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BFARQCKFHODWNK-WTYVLRPYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-20-11-14-25-26(19-37-29(25)15-20)31(35)36-18-30(34)33-28(22-8-3-2-4-9-22)17-27(32-33)24-13-12-21-7-5-6-10-23(21)16-24/h2-10,12-13,16-17,19-20,28,32H,11,14-15,18H2,1H3/t20-,28+/m0/s1.
What are the key properties of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2100502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).