6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C15H13NO7S2 — CID 4585465

IUPAC6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2
InChIInChI=1S/C15H13NO7S2/c17-13(18)7-9-3-4-11-10(6-9)16(8-12(23-11)15(19)20)25(21,22)14-2-1-5-24-14/h1-6,12H,7-8H2,(H,17,18)(H,19,20)
InChIKeyRUBJAUGTGKXSHR-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.42
Rot. Bonds5

About 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 4585465) has the molecular formula C15H13NO7S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID4585465
Molecular FormulaC15H13NO7S2
Molecular Weight383.40 g/mol
Exact Mass383.01
IUPAC Name6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2
InChIInChI=1S/C15H13NO7S2/c17-13(18)7-9-3-4-11-10(6-9)16(8-12(23-11)15(19)20)25(21,22)14-2-1-5-24-14/h1-6,12H,7-8H2,(H,17,18)(H,19,20)
InChIKeyRUBJAUGTGKXSHR-UHFFFAOYSA-N
XLogP1.42
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 4585465) is 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2.
What is the InChIKey of 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is RUBJAUGTGKXSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S2/c17-13(18)7-9-3-4-11-10(6-9)16(8-12(23-11)15(19)20)25(21,22)14-2-1-5-24-14/h1-6,12H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 4585465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).