1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C14H15N3O3S2 — CID 82033801

IUPAC1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(SCC(=O)N3CCCC3C(=O)O)ncnc2s1
InChIInChI=1S/C14H15N3O3S2/c1-8-5-9-12(15-7-16-13(9)22-8)21-6-11(18)17-4-2-3-10(17)14(19)20/h5,7,10H,2-4,6H2,1H3,(H,19,20)
InChIKeyNMGRLYZOYJVCOT-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.17
Rot. Bonds4

About 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 82033801) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID82033801
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(SCC(=O)N3CCCC3C(=O)O)ncnc2s1
InChIInChI=1S/C14H15N3O3S2/c1-8-5-9-12(15-7-16-13(9)22-8)21-6-11(18)17-4-2-3-10(17)14(19)20/h5,7,10H,2-4,6H2,1H3,(H,19,20)
InChIKeyNMGRLYZOYJVCOT-UHFFFAOYSA-N
XLogP2.17
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 82032755
N-cyclopentyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6457426
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylethanone
CID 39163135
1-[3-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 82033808
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 16627264
1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119355635
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
3-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 107070440
4-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114422311
(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate
CID 133407460
N-(cyclohexylmethyl)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 133382268
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 82033801) is 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is Cc1cc2c(SCC(=O)N3CCCC3C(=O)O)ncnc2s1.
What is the InChIKey of 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NMGRLYZOYJVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-8-5-9-12(15-7-16-13(9)22-8)21-6-11(18)17-4-2-3-10(17)14(19)20/h5,7,10H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).