3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

C13H15N3O2S — CID 63147377

IUPAC3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C13H15N3O2S/c1-2-13(12(17)18)4-5-16(7-13)11-10-9(3-6-19-10)14-8-15-11/h3,6,8H,2,4-5,7H2,1H3,(H,17,18)
InChIKeyNEOVRNGMBGYNJJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.38
Rot. Bonds3

About 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 63147377) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID63147377
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C13H15N3O2S/c1-2-13(12(17)18)4-5-16(7-13)11-10-9(3-6-19-10)14-8-15-11/h3,6,8H,2,4-5,7H2,1H3,(H,17,18)
InChIKeyNEOVRNGMBGYNJJ-UHFFFAOYSA-N
XLogP2.38
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-Methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 2809615
2-[6-(4-Methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 56658822
1-{Thieno[3,2-d]pyrimidin-4-yl}pyrrolidine
CID 90891623
1-Thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 35790074
(3S)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
CID 51885994
{(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl}methanol
CID 72915531
1-[(2S)-2-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one
CID 94210794
(3S,4S)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064008
2-(1-Thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 118621255
Thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 177901159
1-Thieno[3,2-d]pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708189
1-Thieno[3,2-c]pyridin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709624

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (CID 63147377) is 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ncnc3ccsc23)C1.
What is the InChIKey of 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NEOVRNGMBGYNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-13(12(17)18)4-5-16(7-13)11-10-9(3-6-19-10)14-8-15-11/h3,6,8H,2,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).