ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C21H19ClN4O3S2 — CID 24574739

IUPACethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)n1
InChIInChI=1S/C21H19ClN4O3S2/c1-3-29-18(27)8-14-11-30-21(23-14)24-19(28)17-9-15-12(2)25-26(20(15)31-17)10-13-6-4-5-7-16(13)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,23,24,28)
InChIKeyBQNKJEMRBSXCCG-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.92
Rot. Bonds7

About ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 24574739) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID24574739
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Nameethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)n1
InChIInChI=1S/C21H19ClN4O3S2/c1-3-29-18(27)8-14-11-30-21(23-14)24-19(28)17-9-15-12(2)25-26(20(15)31-17)10-13-6-4-5-7-16(13)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,23,24,28)
InChIKeyBQNKJEMRBSXCCG-UHFFFAOYSA-N
XLogP4.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55702940
ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19617230
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9327444
N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 56571394
1-[(2-chlorophenyl)methyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26908985
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 24574739) is ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)n1.
What is the InChIKey of ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BQNKJEMRBSXCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-3-29-18(27)8-14-11-30-21(23-14)24-19(28)17-9-15-12(2)25-26(20(15)31-17)10-13-6-4-5-7-16(13)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,23,24,28).
What are the key properties of ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 475.00 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24574739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).