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

C28H28N2O4S — CID 4222055

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CCC(C)C3)cc1
InChIInChI=1S/C28H28N2O4S/c1-18-8-13-22-23(17-35-26(22)14-18)28(32)34-16-27(31)30-25(20-9-11-21(33-2)12-10-20)15-24(29-30)19-6-4-3-5-7-19/h3-7,9-12,17-18,25H,8,13-16H2,1-2H3
InChIKeyARCHRWMDDXCGHR-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.42
Rot. Bonds6

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

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4222055) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4222055
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CCC(C)C3)cc1
InChIInChI=1S/C28H28N2O4S/c1-18-8-13-22-23(17-35-26(22)14-18)28(32)34-16-27(31)30-25(20-9-11-21(33-2)12-10-20)15-24(29-30)19-6-4-3-5-7-19/h3-7,9-12,17-18,25H,8,13-16H2,1-2H3
InChIKeyARCHRWMDDXCGHR-UHFFFAOYSA-N
XLogP5.42
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4222055) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CCC(C)C3)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ARCHRWMDDXCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-18-8-13-22-23(17-35-26(22)14-18)28(32)34-16-27(31)30-25(20-9-11-21(33-2)12-10-20)15-24(29-30)19-6-4-3-5-7-19/h3-7,9-12,17-18,25H,8,13-16H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4222055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).