4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid

C16H21N3O4S — CID 122447393

IUPAC4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid
SMILESCCCc1cc2c(=O)n(CC3(O)CCN(C(=O)O)CC3)cnc2s1
InChIInChI=1S/C16H21N3O4S/c1-2-3-11-8-12-13(24-11)17-10-19(14(12)20)9-16(23)4-6-18(7-5-16)15(21)22/h8,10,23H,2-7,9H2,1H3,(H,21,22)
InChIKeyINOVJJALYWMNAT-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.92
Rot. Bonds4

About 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid

4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 122447393) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid
PubChem CID122447393
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid
SMILESCCCc1cc2c(=O)n(CC3(O)CCN(C(=O)O)CC3)cnc2s1
InChIInChI=1S/C16H21N3O4S/c1-2-3-11-8-12-13(24-11)17-10-19(14(12)20)9-16(23)4-6-18(7-5-16)15(21)22/h8,10,23H,2-7,9H2,1H3,(H,21,22)
InChIKeyINOVJJALYWMNAT-UHFFFAOYSA-N
XLogP1.92
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylpropyl)-6-propylthieno[2,3-d]pyrimidin-4-one
CID 123926331
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one
CID 118280346
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoic acid
CID 82146687
6-ethyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 18203092
6-ethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 9145858
4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 174474031
3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one
CID 170125371
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24558486
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598138
4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 121436250

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid (CID 122447393) is 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid is CCCc1cc2c(=O)n(CC3(O)CCN(C(=O)O)CC3)cnc2s1.
What is the InChIKey of 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is INOVJJALYWMNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-3-11-8-12-13(24-11)17-10-19(14(12)20)9-16(23)4-6-18(7-5-16)15(21)22/h8,10,23H,2-7,9H2,1H3,(H,21,22).
What are the key properties of 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid?
4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 351.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122447393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).