2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene

C19H16NO4S2- — CID 68692762

IUPAC2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene
SMILESO=C(O)c1ccccc1CCc1ccccc1N(c1cccs1)S(=O)[O-]
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)20(26(23)24)18-10-5-13-25-18/h1-10,13H,11-12H2,(H,21,22)(H,23,24)/p-1
InChIKeyPAZWIKDQBCECSD-UHFFFAOYSA-M
MW386.47 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene

2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene (PubChem CID 68692762) has the molecular formula C19H16NO4S2- and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene.

Molecular Properties

Compound Name2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene
PubChem CID68692762
Molecular FormulaC19H16NO4S2-
Molecular Weight386.47 g/mol
Exact Mass386.05
IUPAC Name2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene
SMILESO=C(O)c1ccccc1CCc1ccccc1N(c1cccs1)S(=O)[O-]
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)20(26(23)24)18-10-5-13-25-18/h1-10,13H,11-12H2,(H,21,22)(H,23,24)/p-1
InChIKeyPAZWIKDQBCECSD-UHFFFAOYSA-M
XLogP4.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
CID 68690626
2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
CID 68690609
(2-carboxyphenyl)methanesulfinate
CID 57244136
4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene
CID 68687043
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
2-ethylbenzoic acid;tungsten
CID 23518478
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
CID 68688661
3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
CID 68692813
2-(3-fluoropropyl)benzoic acid
CID 83856062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene?
The IUPAC name of 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene (CID 68692762) is 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene.
What is the SMILES notation for 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene?
The canonical SMILES for 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene is O=C(O)c1ccccc1CCc1ccccc1N(c1cccs1)S(=O)[O-].
What is the InChIKey of 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene?
The InChIKey is PAZWIKDQBCECSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17NO4S2/c21-19(22)16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)20(26(23)24)18-10-5-13-25-18/h1-10,13H,11-12H2,(H,21,22)(H,23,24)/p-1.
What are the key properties of 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene?
2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene has a molecular weight of 386.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene is sourced from PubChem (CID 68692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).