4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid

C18H16N2O4S — CID 136923374

IUPAC4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N2O4S/c21-16-14-4-1-2-5-15(14)19-18(20-16)25-11-3-10-24-13-8-6-12(7-9-13)17(22)23/h1-2,4-9H,3,10-11H2,(H,22,23)(H,19,20,21)
InChIKeyDRAVSLCBZSFMSC-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.18
Rot. Bonds7

About 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid

4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid (PubChem CID 136923374) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
PubChem CID136923374
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N2O4S/c21-16-14-4-1-2-5-15(14)19-18(20-16)25-11-3-10-24-13-8-6-12(7-9-13)17(22)23/h1-2,4-9H,3,10-11H2,(H,22,23)(H,19,20,21)
InChIKeyDRAVSLCBZSFMSC-UHFFFAOYSA-N
XLogP3.18
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.18
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

4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923387
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
2-(2-naphthalen-1-yloxyethylsulfanyl)-3H-quinazolin-4-one
CID 135460544
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
CID 135449239
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid (CID 136923374) is 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCSc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid?
The InChIKey is DRAVSLCBZSFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-16-14-4-1-2-5-15(14)19-18(20-16)25-11-3-10-24-13-8-6-12(7-9-13)17(22)23/h1-2,4-9H,3,10-11H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid?
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid is sourced from PubChem (CID 136923374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).