3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid

C19H17NO4S2 — CID 68692813

IUPAC3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(N(c3cccs3)S(=O)O)c2)c1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-6-1-4-14(12-16)9-10-15-5-2-7-17(13-15)20(26(23)24)18-8-3-11-25-18/h1-8,11-13H,9-10H2,(H,21,22)(H,23,24)
InChIKeyPURXRUZWIGODSZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid

3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid (PubChem CID 68692813) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
PubChem CID68692813
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(N(c3cccs3)S(=O)O)c2)c1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-6-1-4-14(12-16)9-10-15-5-2-7-17(13-15)20(26(23)24)18-8-3-11-25-18/h1-8,11-13H,9-10H2,(H,21,22)(H,23,24)
InChIKeyPURXRUZWIGODSZ-UHFFFAOYSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
CID 68690029
3-[methyl(thiophen-2-yl)amino]benzoic acid
CID 117043052
3-[2-[3-[methyl-(2-phenylacetyl)amino]phenyl]ethyl]benzoic acid
CID 57069223
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196
1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
CID 68690941
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 115287296
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid (CID 68692813) is 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2cccc(N(c3cccs3)S(=O)O)c2)c1.
What is the InChIKey of 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is PURXRUZWIGODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c21-19(22)16-6-1-4-14(12-16)9-10-15-5-2-7-17(13-15)20(26(23)24)18-8-3-11-25-18/h1-8,11-13H,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68692813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).