1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

C18H19N3O2S — CID 53212681

IUPAC1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)CC2)c2sc3ccccc3c2n1
InChIInChI=1S/C18H19N3O2S/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23/h3-6,11H,2,7-10H2,1H3,(H,22,23)
InChIKeySYRDVGGRYLXSLY-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 53212681) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID53212681
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)CC2)c2sc3ccccc3c2n1
InChIInChI=1S/C18H19N3O2S/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23/h3-6,11H,2,7-10H2,1H3,(H,22,23)
InChIKeySYRDVGGRYLXSLY-UHFFFAOYSA-N
XLogP3.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-6-phenyl-4-piperidin-1-yl-thieno[3,2-d]pyrimidine
CID 10638643
4-(4-Methyl-piperazin-1-yl)-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamine
CID 24825897
Ethyl 4-{[1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3243638
4-(4-Methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 57394636
1-(7-Methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 2809615
N-[3-(diethylamino)propyl]-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 16193974
1-Azepanyl[1-(9-fluoro[1]benzothieno[3,2-D]pyrimidin-4-YL)-4-piperidyl]methanone
CID 6623200
1-(9-Fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 6624702
1-{2-Methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
CID 28849035
4-Morpholin-4-yl-2-phenyl-benzo[4,5]thieno[3,2-d]pyrimidine
CID 44426438
1-{2-Methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
CID 52984204
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
CID 57394637

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 53212681) is 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is CCc1nc(N2CCC(C(=O)O)CC2)c2sc3ccccc3c2n1.
What is the InChIKey of 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is SYRDVGGRYLXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23/h3-6,11H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 341.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 53212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).