[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C20H21ClN4O4S — CID 51968158

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H21ClN4O4S/c1-4-22-20(28)23-17(26)12(3)29-19(27)16-9-15-11(2)24-25(18(15)30-16)10-13-5-7-14(21)8-6-13/h5-9,12H,4,10H2,1-3H3,(H2,22,23,26,28)/t12-/m0/s1
InChIKeyJBDFGKUBSZIJBY-LBPRGKRZSA-N
MW448.93 g/mol
LogP3.50
Rot. Bonds6

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 51968158) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID51968158
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H21ClN4O4S/c1-4-22-20(28)23-17(26)12(3)29-19(27)16-9-15-11(2)24-25(18(15)30-16)10-13-5-7-14(21)8-6-13/h5-9,12H,4,10H2,1-3H3,(H2,22,23,26,28)/t12-/m0/s1
InChIKeyJBDFGKUBSZIJBY-LBPRGKRZSA-N
XLogP3.50
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3884279
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735914
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735911
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-[(4-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120831470

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 51968158) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JBDFGKUBSZIJBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-4-22-20(28)23-17(26)12(3)29-19(27)16-9-15-11(2)24-25(18(15)30-16)10-13-5-7-14(21)8-6-13/h5-9,12H,4,10H2,1-3H3,(H2,22,23,26,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 51968158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).