(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C16H13Cl2N3O3S — CID 8633544

IUPAC(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C16H13Cl2N3O3S/c1-8-11-5-13(16(23)24-7-14(19)22)25-15(11)21(20-8)6-9-2-3-10(17)4-12(9)18/h2-5H,6-7H2,1H3,(H2,19,22)
InChIKeyNKTCBJSBYJNADF-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.40
Rot. Bonds5

About (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8633544) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8633544
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC Name(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C16H13Cl2N3O3S/c1-8-11-5-13(16(23)24-7-14(19)22)25-15(11)21(20-8)6-9-2-3-10(17)4-12(9)18/h2-5H,6-7H2,1H3,(H2,19,22)
InChIKeyNKTCBJSBYJNADF-UHFFFAOYSA-N
XLogP3.40
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633541
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
2-(2,4-dichlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5108238
1-[(2,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502554
methyl 3-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]propanoate
CID 26923780
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8633544) is (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)OCC(N)=O)cc12.
What is the InChIKey of (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NKTCBJSBYJNADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c1-8-11-5-13(16(23)24-7-14(19)22)25-15(11)21(20-8)6-9-2-3-10(17)4-12(9)18/h2-5H,6-7H2,1H3,(H2,19,22).
What are the key properties of (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8633544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).