ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C27H25ClN4O4S — CID 98409829

IUPACethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1N=C(c3ccc(Cl)cc3)C[C@@H]1c1ccco1)n2CC
InChIInChI=1S/C27H25ClN4O4S/c1-3-31-22-12-9-18(26(34)35-4-2)14-21(22)29-27(31)37-16-25(33)32-23(24-6-5-13-36-24)15-20(30-32)17-7-10-19(28)11-8-17/h5-14,23H,3-4,15-16H2,1-2H3/t23-/m1/s1
InChIKeyPKFPYXZACAZAMM-HSZRJFAPSA-N
MW537.04 g/mol
LogP5.95
Rot. Bonds8

About ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 98409829) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID98409829
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Nameethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1N=C(c3ccc(Cl)cc3)C[C@@H]1c1ccco1)n2CC
InChIInChI=1S/C27H25ClN4O4S/c1-3-31-22-12-9-18(26(34)35-4-2)14-21(22)29-27(31)37-16-25(33)32-23(24-6-5-13-36-24)15-20(30-32)17-7-10-19(28)11-8-17/h5-14,23H,3-4,15-16H2,1-2H3/t23-/m1/s1
InChIKeyPKFPYXZACAZAMM-HSZRJFAPSA-N
XLogP5.95
TPSA89.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 92830206
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate
CID 40798203
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 25420039
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 3531835
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40919604
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4823812
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 25387516
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40809738
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3306963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 98409829) is ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1N=C(c3ccc(Cl)cc3)C[C@@H]1c1ccco1)n2CC.
What is the InChIKey of ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is PKFPYXZACAZAMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-3-31-22-12-9-18(26(34)35-4-2)14-21(22)29-27(31)37-16-25(33)32-23(24-6-5-13-36-24)15-20(30-32)17-7-10-19(28)11-8-17/h5-14,23H,3-4,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 537.04 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 98409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).