2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid

C19H24N2O3S — CID 134341743

IUPAC2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid
SMILESO=S(O)CCc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1
InChIInChI=1S/C19H24N2O3S/c22-25(23)14-11-15-5-9-18(10-6-15)24-13-2-4-17-8-7-16-3-1-12-20-19(16)21-17/h5-10H,1-4,11-14H2,(H,20,21)(H,22,23)
InChIKeySTIQYZHNGIAHSR-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid

2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid (PubChem CID 134341743) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid
PubChem CID134341743
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid
SMILESO=S(O)CCc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1
InChIInChI=1S/C19H24N2O3S/c22-25(23)14-11-15-5-9-18(10-6-15)24-13-2-4-17-8-7-16-3-1-12-20-19(16)21-17/h5-10H,1-4,11-14H2,(H,20,21)(H,22,23)
InChIKeySTIQYZHNGIAHSR-UHFFFAOYSA-N
XLogP3.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590344
(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 158705425
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethanol
CID 21054357
(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394611
2-[2,2-dimethyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]cyclopropyl]acetic acid
CID 22347519
(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394377
(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 153467965
7-[2-(1H-indazol-5-yloxy)ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 134498323
ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91046046
(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 158201261
ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate
CID 54398088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid?
The IUPAC name of 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid (CID 134341743) is 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid.
What is the SMILES notation for 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid?
The canonical SMILES for 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid is O=S(O)CCc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1.
What is the InChIKey of 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid?
The InChIKey is STIQYZHNGIAHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c22-25(23)14-11-15-5-9-18(10-6-15)24-13-2-4-17-8-7-16-3-1-12-20-19(16)21-17/h5-10H,1-4,11-14H2,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid?
2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid has a molecular weight of 360.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid is sourced from PubChem (CID 134341743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).