2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid

C19H14N4O4S2 — CID 4840097

IUPAC2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(Nc2ncnc3sccc23)c1
InChIInChI=1S/C19H14N4O4S2/c24-19(25)14-6-1-2-7-16(14)23-29(26,27)13-5-3-4-12(10-13)22-17-15-8-9-28-18(15)21-11-20-17/h1-11,23H,(H,24,25)(H,20,21,22)
InChIKeyICKONCHVQDRZPD-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.93
Rot. Bonds6

About 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid

2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid (PubChem CID 4840097) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid
PubChem CID4840097
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(Nc2ncnc3sccc23)c1
InChIInChI=1S/C19H14N4O4S2/c24-19(25)14-6-1-2-7-16(14)23-29(26,27)13-5-3-4-12(10-13)22-17-15-8-9-28-18(15)21-11-20-17/h1-11,23H,(H,24,25)(H,20,21,22)
InChIKeyICKONCHVQDRZPD-UHFFFAOYSA-N
XLogP3.93
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(thieno[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 4782547
2-[[3-[(2-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
CID 4830628
2-[[3-(2-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 162219143
2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]benzoic acid
CID 64607834
3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 63187651
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
2-[[5-(methylcarbamoyl)thiophen-3-yl]sulfonylamino]benzoic acid
CID 27261800
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
(2S)-N,2-diphenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)acetamide
CID 94546891
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]thieno[2,3-d]pyrimidin-4-amine
CID 133385254

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid (CID 4840097) is 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cccc(Nc2ncnc3sccc23)c1.
What is the InChIKey of 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid?
The InChIKey is ICKONCHVQDRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c24-19(25)14-6-1-2-7-16(14)23-29(26,27)13-5-3-4-12(10-13)22-17-15-8-9-28-18(15)21-11-20-17/h1-11,23H,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid?
2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4840097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).