5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C25H24NO5S2- — CID 67184355

IUPAC5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCSc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H25NO5S2/c1-32-20-6-2-5-18(15-20)17-11-13-19(14-12-17)26(33(29)30)23-9-3-8-22-21(23)7-4-10-24(22)31-16-25(27)28/h2,4-7,10-15,23H,3,8-9,16H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyFELFCDUTUKBTQX-UHFFFAOYSA-M
MW482.60 g/mol
LogP5.22
Rot. Bonds8

About 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 67184355) has the molecular formula C25H24NO5S2- and a molecular weight of 482.60 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID67184355
Molecular FormulaC25H24NO5S2-
Molecular Weight482.60 g/mol
Exact Mass482.11
IUPAC Name5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCSc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H25NO5S2/c1-32-20-6-2-5-18(15-20)17-11-13-19(14-12-17)26(33(29)30)23-9-3-8-22-21(23)7-4-10-24(22)31-16-25(27)28/h2,4-7,10-15,23H,3,8-9,16H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyFELFCDUTUKBTQX-UHFFFAOYSA-M
XLogP5.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 67184355) is 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is CSc1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1.
What is the InChIKey of 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FELFCDUTUKBTQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25NO5S2/c1-32-20-6-2-5-18(15-20)17-11-13-19(14-12-17)26(33(29)30)23-9-3-8-22-21(23)7-4-10-24(22)31-16-25(27)28/h2,4-7,10-15,23H,3,8-9,16H2,1H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 482.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 67184355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).