(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C18H16ClN3O3S — CID 119365116

IUPAC(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C18H16ClN3O3S/c1-10-11-9-15(16(23)21-8-4-7-14(21)18(24)25)26-17(11)22(20-10)13-6-3-2-5-12(13)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyCZUIQJXCTDVNJM-AWEZNQCLSA-N
MW389.86 g/mol
LogP3.74
Rot. Bonds3

About (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365116) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365116
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C18H16ClN3O3S/c1-10-11-9-15(16(23)21-8-4-7-14(21)18(24)25)26-17(11)22(20-10)13-6-3-2-5-12(13)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyCZUIQJXCTDVNJM-AWEZNQCLSA-N
XLogP3.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone;hydrochloride
CID 119376528
3-[(2R)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137160010
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95139926
ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 34941582
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 120514979
2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55454705
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23934784
(2R)-1-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370990
(2R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 122140680
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 68819817

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365116) is (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCC[C@H]3C(=O)O)cc12.
What is the InChIKey of (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CZUIQJXCTDVNJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-10-11-9-15(16(23)21-8-4-7-14(21)18(24)25)26-17(11)22(20-10)13-6-3-2-5-12(13)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.86 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).