5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

C19H17NO5S2 — CID 67299390

IUPAC5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(N(c2ccccc2C)S(=O)O)c(C(=O)O)s1
InChIInChI=1S/C19H17NO5S2/c1-12-7-3-5-9-14(12)20(27(23)24)15-11-17(26-18(15)19(21)22)13-8-4-6-10-16(13)25-2/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyKGESJMALZSMODG-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.71
Rot. Bonds6

About 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67299390) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67299390
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(N(c2ccccc2C)S(=O)O)c(C(=O)O)s1
InChIInChI=1S/C19H17NO5S2/c1-12-7-3-5-9-14(12)20(27(23)24)15-11-17(26-18(15)19(21)22)13-8-4-6-10-16(13)25-2/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyKGESJMALZSMODG-UHFFFAOYSA-N
XLogP4.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415112
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298982
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559
5-(2-methoxyphenyl)-2,3-diphenylthiophene
CID 54166274
5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456506
2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67299037
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67299390) is 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is COc1ccccc1-c1cc(N(c2ccccc2C)S(=O)O)c(C(=O)O)s1.
What is the InChIKey of 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is KGESJMALZSMODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-12-7-3-5-9-14(12)20(27(23)24)15-11-17(26-18(15)19(21)22)13-8-4-6-10-16(13)25-2/h3-11H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67299390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).