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

C17H21N3O2S — CID 139019048

IUPAC(3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(N3C[C@@H](C(=O)O)[C@H](C4CC4)C3)nc(C)nc2s1
InChIInChI=1S/C17H21N3O2S/c1-3-11-6-12-15(18-9(2)19-16(12)23-11)20-7-13(10-4-5-10)14(8-20)17(21)22/h6,10,13-14H,3-5,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyUJHVNWIGOFYQNC-UONOGXRCSA-N
MW331.44 g/mol
LogP3.11
Rot. Bonds4

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

(3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 139019048) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID139019048
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(N3C[C@@H](C(=O)O)[C@H](C4CC4)C3)nc(C)nc2s1
InChIInChI=1S/C17H21N3O2S/c1-3-11-6-12-15(18-9(2)19-16(12)23-11)20-7-13(10-4-5-10)14(8-20)17(21)22/h6,10,13-14H,3-5,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyUJHVNWIGOFYQNC-UONOGXRCSA-N
XLogP3.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-2-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 16627269
6-ethyl-2-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 6458221
(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70761393
2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 6484478
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313
6-ethyl-2-methyl-4-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 166271387
(2S,6R)-4-(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 93213873
6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952
4-(3,4-dimethoxypyrrolidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-amine
CID 103542060
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
[4-(3,4-dimethylpyrrolidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]hydrazine
CID 103334491
2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39073293

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 139019048) is (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CCc1cc2c(N3C[C@@H](C(=O)O)[C@H](C4CC4)C3)nc(C)nc2s1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is UJHVNWIGOFYQNC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-11-6-12-15(18-9(2)19-16(12)23-11)20-7-13(10-4-5-10)14(8-20)17(21)22/h6,10,13-14H,3-5,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139019048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).