N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C31H27ClN6O5S2 — CID 3416851

IUPACN-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)c1OC
InChIInChI=1S/C31H27ClN6O5S2/c1-41-24-10-4-9-21(29(24)42-2)23-16-22(26-12-6-14-44-26)36-38(23)28(39)18-45-31-35-34-27(17-33-30(40)25-11-5-13-43-25)37(31)20-8-3-7-19(32)15-20/h3-15,23H,16-18H2,1-2H3,(H,33,40)
InChIKeyADRILMQWLSQJSD-UHFFFAOYSA-N
MW663.18 g/mol
LogP5.99
Rot. Bonds11

About N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3416851) has the molecular formula C31H27ClN6O5S2 and a molecular weight of 663.18 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3416851
Molecular FormulaC31H27ClN6O5S2
Molecular Weight663.18 g/mol
Exact Mass662.12
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)c1OC
InChIInChI=1S/C31H27ClN6O5S2/c1-41-24-10-4-9-21(29(24)42-2)23-16-22(26-12-6-14-44-26)36-38(23)28(39)18-45-31-35-34-27(17-33-30(40)25-11-5-13-43-25)37(31)20-8-3-7-19(32)15-20/h3-15,23H,16-18H2,1-2H3,(H,33,40)
InChIKeyADRILMQWLSQJSD-UHFFFAOYSA-N
XLogP5.99
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4295877
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-[(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-[[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
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
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3447911
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-[[4-(4-bromophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 5045234
N-[[4-(3-chlorophenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 99656067
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-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4172720

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3416851) is N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)c1OC.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is ADRILMQWLSQJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O5S2/c1-41-24-10-4-9-21(29(24)42-2)23-16-22(26-12-6-14-44-26)36-38(23)28(39)18-45-31-35-34-27(17-33-30(40)25-11-5-13-43-25)37(31)20-8-3-7-19(32)15-20/h3-15,23H,16-18H2,1-2H3,(H,33,40).
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 663.18 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3416851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).