[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H18ClN3O3S — CID 7376989

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)O[C@@H](C)C(=O)NC3CC3)cc12
InChIInChI=1S/C19H18ClN3O3S/c1-10-13-9-16(19(25)26-11(2)17(24)21-12-7-8-12)27-18(13)23(22-10)15-6-4-3-5-14(15)20/h3-6,9,11-12H,7-8H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyNNEDWRWAPUQVFU-NSHDSACASA-N
MW403.89 g/mol
LogP3.87
Rot. Bonds5

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 7376989) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID7376989
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)O[C@@H](C)C(=O)NC3CC3)cc12
InChIInChI=1S/C19H18ClN3O3S/c1-10-13-9-16(19(25)26-11(2)17(24)21-12-7-8-12)27-18(13)23(22-10)15-6-4-3-5-14(15)20/h3-6,9,11-12H,7-8H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyNNEDWRWAPUQVFU-NSHDSACASA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23740136
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415783
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119478640
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24610172
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4559061
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
1-(2-chlorophenyl)-3-methyl-N-(2-methylpiperidin-4-yl)thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120602651
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23799765

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 7376989) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)O[C@@H](C)C(=O)NC3CC3)cc12.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NNEDWRWAPUQVFU-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-10-13-9-16(19(25)26-11(2)17(24)21-12-7-8-12)27-18(13)23(22-10)15-6-4-3-5-14(15)20/h3-6,9,11-12H,7-8H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 7376989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).