3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C35H34N6O6S2 — CID 99660395

IUPAC3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C35H34N6O6S2/c1-44-24-14-11-22(12-15-24)27-19-25(31-10-7-17-48-31)39-41(27)33(42)21-49-35-38-37-32(40(35)26-8-5-6-9-28(26)45-2)20-36-34(43)23-13-16-29(46-3)30(18-23)47-4/h5-18,27H,19-21H2,1-4H3,(H,36,43)/t27-/m1/s1
InChIKeyKJVHVVAYWDWCSD-HHHXNRCGSA-N
MW698.83 g/mol
LogP5.76
Rot. Bonds13

About 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99660395) has the molecular formula C35H34N6O6S2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID99660395
Molecular FormulaC35H34N6O6S2
Molecular Weight698.83 g/mol
Exact Mass698.20
IUPAC Name3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C35H34N6O6S2/c1-44-24-14-11-22(12-15-24)27-19-25(31-10-7-17-48-31)39-41(27)33(42)21-49-35-38-37-32(40(35)26-8-5-6-9-28(26)45-2)20-36-34(43)23-13-16-29(46-3)30(18-23)47-4/h5-18,27H,19-21H2,1-4H3,(H,36,43)/t27-/m1/s1
InChIKeyKJVHVVAYWDWCSD-HHHXNRCGSA-N
XLogP5.76
TPSA129.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99655992
N-[[4-(2,3-dimethylphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 5052430
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 4693995
N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3471501
N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660815
N-[[4-(2,3-dimethylphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660287
N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 99660215
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724
N-[[4-(2-methoxyphenyl)-5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 5085390
N-[[5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 98177015
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660375
N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 99660318

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 99660395) is 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccccc2OC)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KJVHVVAYWDWCSD-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H34N6O6S2/c1-44-24-14-11-22(12-15-24)27-19-25(31-10-7-17-48-31)39-41(27)33(42)21-49-35-38-37-32(40(35)26-8-5-6-9-28(26)45-2)20-36-34(43)23-13-16-29(46-3)30(18-23)47-4/h5-18,27H,19-21H2,1-4H3,(H,36,43)/t27-/m1/s1.
What are the key properties of 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 698.83 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99660395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).