[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H27ClN4O4S — CID 16542085

IUPAC[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCN(CC(=O)NC(C)C)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C23H27ClN4O4S/c1-5-27(12-20(29)25-14(2)3)21(30)13-32-23(31)19-10-18-15(4)26-28(22(18)33-19)11-16-6-8-17(24)9-7-16/h6-10,14H,5,11-13H2,1-4H3,(H,25,29)
InChIKeyPRJPWSOXJOUAOL-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.64
Rot. Bonds9

About [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16542085) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16542085
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCN(CC(=O)NC(C)C)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C23H27ClN4O4S/c1-5-27(12-20(29)25-14(2)3)21(30)13-32-23(31)19-10-18-15(4)26-28(22(18)33-19)11-16-6-8-17(24)9-7-16/h6-10,14H,5,11-13H2,1-4H3,(H,25,29)
InChIKeyPRJPWSOXJOUAOL-UHFFFAOYSA-N
XLogP3.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
1-benzyl-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16552634
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27833135
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 51968158
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16542085) is [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCN(CC(=O)NC(C)C)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.
What is the InChIKey of [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PRJPWSOXJOUAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-5-27(12-20(29)25-14(2)3)21(30)13-32-23(31)19-10-18-15(4)26-28(22(18)33-19)11-16-6-8-17(24)9-7-16/h6-10,14H,5,11-13H2,1-4H3,(H,25,29).
What are the key properties of [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 491.01 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16542085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).