2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C24H24N2O6S — CID 67182685

IUPAC2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCOc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cn2)c1
InChIInChI=1S/C24H24N2O6S/c1-31-18-6-2-5-16(13-18)21-12-11-17(14-25-21)26(33(29)30)22-9-3-8-20-19(22)7-4-10-23(20)32-15-24(27)28/h2,4-7,10-14,22H,3,8-9,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyQZJXTWOXPMQWSX-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.24
Rot. Bonds8

About 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67182685) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID67182685
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCOc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cn2)c1
InChIInChI=1S/C24H24N2O6S/c1-31-18-6-2-5-16(13-18)21-12-11-17(14-25-21)26(33(29)30)22-9-3-8-20-19(22)7-4-10-23(20)32-15-24(27)28/h2,4-7,10-14,22H,3,8-9,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyQZJXTWOXPMQWSX-UHFFFAOYSA-N
XLogP4.24
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67182685) is 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is COc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cn2)c1.
What is the InChIKey of 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is QZJXTWOXPMQWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-31-18-6-2-5-16(13-18)21-12-11-17(14-25-21)26(33(29)30)22-9-3-8-20-19(22)7-4-10-23(20)32-15-24(27)28/h2,4-7,10-14,22H,3,8-9,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 468.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67182685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).