(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F3N3O2S — CID 122064008

IUPAC(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc2c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncnc12
InChIInChI=1S/C13H12F3N3O2S/c1-6-4-22-10-9(6)17-5-18-11(10)19-2-7(12(20)21)8(3-19)13(14,15)16/h4-5,7-8H,2-3H2,1H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyFHJKPSAXDADSMB-HTQZYQBOSA-N
MW331.32 g/mol
LogP2.70
Rot. Bonds2

About (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064008) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064008
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc2c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncnc12
InChIInChI=1S/C13H12F3N3O2S/c1-6-4-22-10-9(6)17-5-18-11(10)19-2-7(12(20)21)8(3-19)13(14,15)16/h4-5,7-8H,2-3H2,1H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyFHJKPSAXDADSMB-HTQZYQBOSA-N
XLogP2.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064008) is (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1csc2c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncnc12.
What is the InChIKey of (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FHJKPSAXDADSMB-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-6-4-22-10-9(6)17-5-18-11(10)19-2-7(12(20)21)8(3-19)13(14,15)16/h4-5,7-8H,2-3H2,1H3,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).