12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C25H24N6O4S2 — CID 136637220

IUPAC12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCC4)c1OC
InChIInChI=1S/C25H24N6O4S2/c1-34-19-9-4-6-14(22(19)35-2)18-12-16(20-10-5-11-36-20)29-31(18)21(32)13-37-25-28-27-24-26-23(33)15-7-3-8-17(15)30(24)25/h4-6,9-11,18H,3,7-8,12-13H2,1-2H3,(H,26,27,33)
InChIKeyHJRNAFVGRTZNNY-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.45
Rot. Bonds7

About 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136637220) has the molecular formula C25H24N6O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID136637220
Molecular FormulaC25H24N6O4S2
Molecular Weight536.64 g/mol
Exact Mass536.13
IUPAC Name12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCC4)c1OC
InChIInChI=1S/C25H24N6O4S2/c1-34-19-9-4-6-14(22(19)35-2)18-12-16(20-10-5-11-36-20)29-31(18)21(32)13-37-25-28-27-24-26-23(33)15-7-3-8-17(15)30(24)25/h4-6,9-11,18H,3,7-8,12-13H2,1-2H3,(H,26,27,33)
InChIKeyHJRNAFVGRTZNNY-UHFFFAOYSA-N
XLogP3.45
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one with MolForge

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Related Compounds

N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4172720
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99661152
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-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 99660387
12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
CID 136637228
1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99659862
N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99659762
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660288
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 5194468
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660419
1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637356
2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 3543291

Frequently Asked Questions

What is the IUPAC name of 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136637220) is 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCC4)c1OC.
What is the InChIKey of 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is HJRNAFVGRTZNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c1-34-19-9-4-6-14(22(19)35-2)18-12-16(20-10-5-11-36-20)29-31(18)21(32)13-37-25-28-27-24-26-23(33)15-7-3-8-17(15)30(24)25/h4-6,9-11,18H,3,7-8,12-13H2,1-2H3,(H,26,27,33).
What are the key properties of 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 536.64 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136637220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).