1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C15H17N3O4S — CID 122058931

IUPAC1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1sc2nc(C)nc(N3CCCC3C(=O)O)c2c1C
InChIInChI=1S/C15H17N3O4S/c1-7-10-12(18-6-4-5-9(18)14(19)20)16-8(2)17-13(10)23-11(7)15(21)22-3/h9H,4-6H2,1-3H3,(H,19,20)
InChIKeyNUQFBEHAAVSATN-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.15
Rot. Bonds3

About 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122058931) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID122058931
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1sc2nc(C)nc(N3CCCC3C(=O)O)c2c1C
InChIInChI=1S/C15H17N3O4S/c1-7-10-12(18-6-4-5-9(18)14(19)20)16-8(2)17-13(10)23-11(7)15(21)22-3/h9H,4-6H2,1-3H3,(H,19,20)
InChIKeyNUQFBEHAAVSATN-UHFFFAOYSA-N
XLogP2.15
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl 2,5-dimethyl-4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133377347
methyl 4-(3-carbamoylpiperidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47005276
methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26472142
(2R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051751
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
N-cyclohexyl-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4284171
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854888
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 122058931) is 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is COC(=O)c1sc2nc(C)nc(N3CCCC3C(=O)O)c2c1C.
What is the InChIKey of 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is NUQFBEHAAVSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-7-10-12(18-6-4-5-9(18)14(19)20)16-8(2)17-13(10)23-11(7)15(21)22-3/h9H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).