4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid

C17H13NO4S2 — CID 154359308

IUPAC4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid
SMILESNc1c(-c2ccccc2)sc(C(=O)O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S2/c18-13-14(11-7-3-1-4-8-11)23-15(17(19)20)16(13)24(21,22)12-9-5-2-6-10-12/h1-10H,18H2,(H,19,20)
InChIKeyHEGZMHVRMPNORD-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.53
Rot. Bonds4

About 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid

4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid (PubChem CID 154359308) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid
PubChem CID154359308
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Name4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid
SMILESNc1c(-c2ccccc2)sc(C(=O)O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S2/c18-13-14(11-7-3-1-4-8-11)23-15(17(19)20)16(13)24(21,22)12-9-5-2-6-10-12/h1-10H,18H2,(H,19,20)
InChIKeyHEGZMHVRMPNORD-UHFFFAOYSA-N
XLogP3.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid (CID 154359308) is 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid is Nc1c(-c2ccccc2)sc(C(=O)O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid?
The InChIKey is HEGZMHVRMPNORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S2/c18-13-14(11-7-3-1-4-8-11)23-15(17(19)20)16(13)24(21,22)12-9-5-2-6-10-12/h1-10H,18H2,(H,19,20).
What are the key properties of 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid?
4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 154359308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).