3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid

C20H14N6O2S — CID 10216182

IUPAC3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C20H14N6O2S/c27-19(28)11-2-1-3-13(8-11)23-20-24-16-6-7-29-17(16)18(25-20)22-14-4-5-15-12(9-14)10-21-26-15/h1-10H,(H,21,26)(H,27,28)(H2,22,23,24,25)
InChIKeyABKVVJMMIKHYGF-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.75
Rot. Bonds5

About 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid

3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 10216182) has the molecular formula C20H14N6O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid
PubChem CID10216182
Molecular FormulaC20H14N6O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C20H14N6O2S/c27-19(28)11-2-1-3-13(8-11)23-20-24-16-6-7-29-17(16)18(25-20)22-14-4-5-15-12(9-14)10-21-26-15/h1-10H,(H,21,26)(H,27,28)(H2,22,23,24,25)
InChIKeyABKVVJMMIKHYGF-UHFFFAOYSA-N
XLogP4.75
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid (CID 10216182) is 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is ABKVVJMMIKHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O2S/c27-19(28)11-2-1-3-13(8-11)23-20-24-16-6-7-29-17(16)18(25-20)22-14-4-5-15-12(9-14)10-21-26-15/h1-10H,(H,21,26)(H,27,28)(H2,22,23,24,25).
What are the key properties of 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid?
3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 10216182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).