4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid

C16H16N2O4S — CID 136923342

IUPAC4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C16H16N2O4S/c19-14-12-2-1-3-13(12)17-16(18-14)23-9-8-22-11-6-4-10(5-7-11)15(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H,17,18,19)
InChIKeyJVDYBAWGZBPPQY-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.13
Rot. Bonds6

About 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid

4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 136923342) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID136923342
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C16H16N2O4S/c19-14-12-2-1-3-13(12)17-16(18-14)23-9-8-22-11-6-4-10(5-7-11)15(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H,17,18,19)
InChIKeyJVDYBAWGZBPPQY-UHFFFAOYSA-N
XLogP2.13
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684019
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923387
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid (CID 136923342) is 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is JVDYBAWGZBPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-14-12-2-1-3-13(12)17-16(18-14)23-9-8-22-11-6-4-10(5-7-11)15(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 136923342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).