[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C28H22ClN3O4S — CID 23740136

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C28H22ClN3O4S/c1-17-22-16-25(37-27(22)32(31-17)24-11-7-6-10-23(24)29)28(34)35-18(2)26(33)30-19-12-14-21(15-13-19)36-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,30,33)
InChIKeyDTRXXMFLBTURPE-UHFFFAOYSA-N
MW532.02 g/mol
LogP7.03
Rot. Bonds7

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 23740136) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID23740136
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C28H22ClN3O4S/c1-17-22-16-25(37-27(22)32(31-17)24-11-7-6-10-23(24)29)28(34)35-18(2)26(33)30-19-12-14-21(15-13-19)36-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,30,33)
InChIKeyDTRXXMFLBTURPE-UHFFFAOYSA-N
XLogP7.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4559061
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7376989
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55416633
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
1-(2-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16546983
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753
[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
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
1-(2-chlorophenyl)-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119503929

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 23740136) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is DTRXXMFLBTURPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-17-22-16-25(37-27(22)32(31-17)24-11-7-6-10-23(24)29)28(34)35-18(2)26(33)30-19-12-14-21(15-13-19)36-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,30,33).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 23740136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).