1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H10F3N3O2S — CID 63708189

IUPAC1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)11(10(19)20)2-3-18(5-11)9-8-7(1-4-21-8)16-6-17-9/h1,4,6H,2-3,5H2,(H,19,20)
InChIKeyCZNLIVSIDDSFCE-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.53
Rot. Bonds2

About 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708189) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708189
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)11(10(19)20)2-3-18(5-11)9-8-7(1-4-21-8)16-6-17-9/h1,4,6H,2-3,5H2,(H,19,20)
InChIKeyCZNLIVSIDDSFCE-UHFFFAOYSA-N
XLogP2.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708189) is 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2ncnc3ccsc23)C1.
What is the InChIKey of 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZNLIVSIDDSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)11(10(19)20)2-3-18(5-11)9-8-7(1-4-21-8)16-6-17-9/h1,4,6H,2-3,5H2,(H,19,20).
What are the key properties of 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).