2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid

C18H18N4O6S3 — CID 3566810

IUPAC2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C18H18N4O6S3/c19-31(27,28)12-3-1-11(2-4-12)5-7-20-14(23)10-30-18-21-13-6-8-29-16(13)17(26)22(18)9-15(24)25/h1-4,6,8H,5,7,9-10H2,(H,20,23)(H,24,25)(H2,19,27,28)
InChIKeyUIWXWXRPOXVOCC-UHFFFAOYSA-N
MW482.57 g/mol
LogP0.64
Rot. Bonds9

About 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid

2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid (PubChem CID 3566810) has the molecular formula C18H18N4O6S3 and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid
PubChem CID3566810
Molecular FormulaC18H18N4O6S3
Molecular Weight482.57 g/mol
Exact Mass482.04
IUPAC Name2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C18H18N4O6S3/c19-31(27,28)12-3-1-11(2-4-12)5-7-20-14(23)10-30-18-21-13-6-8-29-16(13)17(26)22(18)9-15(24)25/h1-4,6,8H,5,7,9-10H2,(H,20,23)(H,24,25)(H2,19,27,28)
InChIKeyUIWXWXRPOXVOCC-UHFFFAOYSA-N
XLogP0.64
TPSA161.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid (CID 3566810) is 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1.
What is the InChIKey of 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid?
The InChIKey is UIWXWXRPOXVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S3/c19-31(27,28)12-3-1-11(2-4-12)5-7-20-14(23)10-30-18-21-13-6-8-29-16(13)17(26)22(18)9-15(24)25/h1-4,6,8H,5,7,9-10H2,(H,20,23)(H,24,25)(H2,19,27,28).
What are the key properties of 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid?
2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid has a molecular weight of 482.57 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 3566810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).