5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

C19H18N2O6S3 — CID 67298982

IUPAC5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(NS(C)(=O)=O)cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C19H18N2O6S3/c1-12-5-3-4-6-15(12)21(29(24)25)16-11-17(28-18(16)19(22)23)13-7-9-14(10-8-13)20-30(2,26)27/h3-11,20H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCYMQUGXNNINXPE-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.07
Rot. Bonds7

About 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67298982) has the molecular formula C19H18N2O6S3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67298982
Molecular FormulaC19H18N2O6S3
Molecular Weight466.56 g/mol
Exact Mass466.03
IUPAC Name5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(NS(C)(=O)=O)cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C19H18N2O6S3/c1-12-5-3-4-6-15(12)21(29(24)25)16-11-17(28-18(16)19(22)23)13-7-9-14(10-8-13)20-30(2,26)27/h3-11,20H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCYMQUGXNNINXPE-UHFFFAOYSA-N
XLogP4.07
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
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 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67298982) is 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1ccccc1N(c1cc(-c2ccc(NS(C)(=O)=O)cc2)sc1C(=O)O)S(=O)O.
What is the InChIKey of 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is CYMQUGXNNINXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S3/c1-12-5-3-4-6-15(12)21(29(24)25)16-11-17(28-18(16)19(22)23)13-7-9-14(10-8-13)20-30(2,26)27/h3-11,20H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67298982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).