3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid

C23H18N4O4S2 — CID 11340550

IUPAC3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(C(=O)O)c4)sc2CC3)c1
InChIInChI=1S/C23H18N4O4S2/c24-33(30,31)17-6-2-5-16(10-17)26-23-25-12-15-7-8-19-18(21(15)27-23)11-20(32-19)13-3-1-4-14(9-13)22(28)29/h1-6,9-12H,7-8H2,(H,28,29)(H2,24,30,31)(H,25,26,27)
InChIKeyDCCYZTPYCCAYLZ-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.06
Rot. Bonds5

About 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid

3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid (PubChem CID 11340550) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid
PubChem CID11340550
Molecular FormulaC23H18N4O4S2
Molecular Weight478.56 g/mol
Exact Mass478.08
IUPAC Name3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(C(=O)O)c4)sc2CC3)c1
InChIInChI=1S/C23H18N4O4S2/c24-33(30,31)17-6-2-5-16(10-17)26-23-25-12-15-7-8-19-18(21(15)27-23)11-20(32-19)13-3-1-4-14(9-13)22(28)29/h1-6,9-12H,7-8H2,(H,28,29)(H2,24,30,31)(H,25,26,27)
InChIKeyDCCYZTPYCCAYLZ-UHFFFAOYSA-N
XLogP4.06
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid?
The IUPAC name of 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid (CID 11340550) is 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid is NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(C(=O)O)c4)sc2CC3)c1.
What is the InChIKey of 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid?
The InChIKey is DCCYZTPYCCAYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c24-33(30,31)17-6-2-5-16(10-17)26-23-25-12-15-7-8-19-18(21(15)27-23)11-20(32-19)13-3-1-4-14(9-13)22(28)29/h1-6,9-12H,7-8H2,(H,28,29)(H2,24,30,31)(H,25,26,27).
What are the key properties of 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid?
3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid has a molecular weight of 478.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-sulfamoylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]benzoic acid is sourced from PubChem (CID 11340550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).