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

C18H17N3O2S — CID 122052335

IUPAC3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncnc3sc(-c4ccccc4)cc23)C1
InChIInChI=1S/C18H17N3O2S/c1-18(17(22)23)7-8-21(10-18)15-13-9-14(12-5-3-2-4-6-12)24-16(13)20-11-19-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,23)
InChIKeyFNGJDUATCGZGAS-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.66
Rot. Bonds3

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

3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122052335) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122052335
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncnc3sc(-c4ccccc4)cc23)C1
InChIInChI=1S/C18H17N3O2S/c1-18(17(22)23)7-8-21(10-18)15-13-9-14(12-5-3-2-4-6-12)24-16(13)20-11-19-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,23)
InChIKeyFNGJDUATCGZGAS-UHFFFAOYSA-N
XLogP3.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 122052335) is 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ncnc3sc(-c4ccccc4)cc23)C1.
What is the InChIKey of 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is FNGJDUATCGZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-18(17(22)23)7-8-21(10-18)15-13-9-14(12-5-3-2-4-6-12)24-16(13)20-11-19-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).