4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

C19H14ClNO6S2 — CID 56595949

IUPAC4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cc(-c3ccc4c(c3)CCO4)c(Cl)s2)cc1O
InChIInChI=1S/C19H14ClNO6S2/c20-18-14(10-1-4-16-11(7-10)5-6-27-16)9-17(28-18)29(25,26)21-12-2-3-13(19(23)24)15(22)8-12/h1-4,7-9,21-22H,5-6H2,(H,23,24)
InChIKeyXPYFBTCFUBAQLF-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.21
Rot. Bonds5

About 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 56595949) has the molecular formula C19H14ClNO6S2 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
PubChem CID56595949
Molecular FormulaC19H14ClNO6S2
Molecular Weight451.91 g/mol
Exact Mass451.00
IUPAC Name4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cc(-c3ccc4c(c3)CCO4)c(Cl)s2)cc1O
InChIInChI=1S/C19H14ClNO6S2/c20-18-14(10-1-4-16-11(7-10)5-6-27-16)9-17(28-18)29(25,26)21-12-2-3-13(19(23)24)15(22)8-12/h1-4,7-9,21-22H,5-6H2,(H,23,24)
InChIKeyXPYFBTCFUBAQLF-UHFFFAOYSA-N
XLogP4.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (CID 56595949) is 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cc(-c3ccc4c(c3)CCO4)c(Cl)s2)cc1O.
What is the InChIKey of 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is XPYFBTCFUBAQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO6S2/c20-18-14(10-1-4-16-11(7-10)5-6-27-16)9-17(28-18)29(25,26)21-12-2-3-13(19(23)24)15(22)8-12/h1-4,7-9,21-22H,5-6H2,(H,23,24).
What are the key properties of 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 451.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56595949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).