[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C16H17N3O3S2 — CID 18169936

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3cccs3)cc12
InChIInChI=1S/C16H17N3O3S2/c1-10-12-7-13(24-15(12)19(3)17-10)16(21)22-9-14(20)18(2)8-11-5-4-6-23-11/h4-7H,8-9H2,1-3H3
InChIKeyJRNRTXLAHNMDMF-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds5

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 18169936) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID18169936
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3cccs3)cc12
InChIInChI=1S/C16H17N3O3S2/c1-10-12-7-13(24-15(12)19(3)17-10)16(21)22-9-14(20)18(2)8-11-5-4-6-23-11/h4-7H,8-9H2,1-3H3
InChIKeyJRNRTXLAHNMDMF-UHFFFAOYSA-N
XLogP2.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 18169936) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3cccs3)cc12.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JRNRTXLAHNMDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-10-12-7-13(24-15(12)19(3)17-10)16(21)22-9-14(20)18(2)8-11-5-4-6-23-11/h4-7H,8-9H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 18169936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).