[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C18H14Cl2N2O4S — CID 25435326

IUPAC[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)O[C@H]3CCOC3=O)cc12
InChIInChI=1S/C18H14Cl2N2O4S/c1-9-10-7-15(18(24)26-14-5-6-25-17(14)23)27-16(10)22(21-9)8-11-12(19)3-2-4-13(11)20/h2-4,7,14H,5-6,8H2,1H3/t14-/m0/s1
InChIKeyLZCRFCXZAGXQOK-AWEZNQCLSA-N
MW425.29 g/mol
LogP4.23
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 25435326) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID25435326
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)O[C@H]3CCOC3=O)cc12
InChIInChI=1S/C18H14Cl2N2O4S/c1-9-10-7-15(18(24)26-14-5-6-25-17(14)23)27-16(10)22(21-9)8-11-12(19)3-2-4-13(11)20/h2-4,7,14H,5-6,8H2,1H3/t14-/m0/s1
InChIKeyLZCRFCXZAGXQOK-AWEZNQCLSA-N
XLogP4.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
(2-oxooxolan-3-yl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999178
[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 55458607
[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769213
1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide
CID 4842707
1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78865394
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46675086
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
2-(2-chlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3970434
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46620714
1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-cyclopropylimidazolidin-4-one
CID 100740586

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 25435326) is [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)O[C@H]3CCOC3=O)cc12.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LZCRFCXZAGXQOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c1-9-10-7-15(18(24)26-14-5-6-25-17(14)23)27-16(10)22(21-9)8-11-12(19)3-2-4-13(11)20/h2-4,7,14H,5-6,8H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 425.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 25435326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).