methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate

C12H13N3O2S — CID 62006440

IUPACmethyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ncnc2ccsc12
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)9-3-2-5-15(9)11-10-8(4-6-18-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3
InChIKeyHTEYLVICYHLFBK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.83
Rot. Bonds2

About methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate

methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate (PubChem CID 62006440) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate
PubChem CID62006440
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ncnc2ccsc12
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)9-3-2-5-15(9)11-10-8(4-6-18-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3
InChIKeyHTEYLVICYHLFBK-UHFFFAOYSA-N
XLogP1.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 47282456
1-[(2R)-2-[(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315326
methyl (2S)-1-[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxylate
CID 23519757
N-methyl-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-2-yl)methanamine
CID 62585668
methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 103596147
(2S)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122562447
4-[2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]thieno[3,2-d]pyrimidine
CID 71933046
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thieno[3,2-d]pyrimidine
CID 172753084
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729

Frequently Asked Questions

What is the IUPAC name of methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate (CID 62006440) is methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ncnc2ccsc12.
What is the InChIKey of methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate?
The InChIKey is HTEYLVICYHLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-12(16)9-3-2-5-15(9)11-10-8(4-6-18-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate?
methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 62006440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).