methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C16H21N3O2S2 — CID 133377347

IUPACmethyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCCC3CSC)c2c1C
InChIInChI=1S/C16H21N3O2S2/c1-9-12-14(19-7-5-6-11(19)8-22-4)17-10(2)18-15(12)23-13(9)16(20)21-3/h11H,5-8H2,1-4H3
InChIKeyKUGGCBBQZYGDQB-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.43
Rot. Bonds4

About methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133377347) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133377347
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Namemethyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCCC3CSC)c2c1C
InChIInChI=1S/C16H21N3O2S2/c1-9-12-14(19-7-5-6-11(19)8-22-4)17-10(2)18-15(12)23-13(9)16(20)21-3/h11H,5-8H2,1-4H3
InChIKeyKUGGCBBQZYGDQB-UHFFFAOYSA-N
XLogP3.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133377347) is methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(N3CCCC3CSC)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KUGGCBBQZYGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-9-12-14(19-7-5-6-11(19)8-22-4)17-10(2)18-15(12)23-13(9)16(20)21-3/h11H,5-8H2,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 351.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133377347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).