1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

C20H19N3O4S — CID 119136795

IUPAC1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O4S/c24-16(12-23-13-21-17-15(18(23)25)6-11-28-17)22-9-7-20(8-10-22,19(26)27)14-4-2-1-3-5-14/h1-6,11,13H,7-10,12H2,(H,26,27)
InChIKeyMMKJKPVLXABRCB-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.10
Rot. Bonds4

About 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119136795) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119136795
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O4S/c24-16(12-23-13-21-17-15(18(23)25)6-11-28-17)22-9-7-20(8-10-22,19(26)27)14-4-2-1-3-5-14/h1-6,11,13H,7-10,12H2,(H,26,27)
InChIKeyMMKJKPVLXABRCB-UHFFFAOYSA-N
XLogP2.10
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
(4-Oxo-5-phenyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid
CID 731332
2-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
CID 801032
5-(4-Fluorophenyl)-3-(2-oxo-2-piperidylethyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 1192580
3-(2-Oxo-2-piperidylethyl)-5-phenyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 1078312
5-(4-Methylphenyl)-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 1078320
4-[5-(4-Fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897211
2-[5-(4-Fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-phenylacetic acid
CID 84332436
2-[5-(4-Fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-phenylacetic acid
CID 84332439
N,N-diethyl-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 733957
3-[2-(4-Methylpiperidyl)-2-oxoethyl]-5-phenyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 1078313

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 119136795) is 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is O=C(Cn1cnc2sccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is MMKJKPVLXABRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-16(12-23-13-21-17-15(18(23)25)6-11-28-17)22-9-7-20(8-10-22,19(26)27)14-4-2-1-3-5-14/h1-6,11,13H,7-10,12H2,(H,26,27).
What are the key properties of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 397.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119136795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).