4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid

C19H16N4O2S2 — CID 10194240

IUPAC4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIInChI=1S/C19H16N4O2S2/c24-18(25)13-5-3-12(4-6-13)10-20-17-16-15(7-9-27-16)22-19(23-17)21-11-14-2-1-8-26-14/h1-9H,10-11H2,(H,24,25)(H2,20,21,22,23)
InChIKeyKFXQLSSMCIJUGL-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.68
Rot. Bonds7

About 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid

4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid (PubChem CID 10194240) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid
PubChem CID10194240
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIInChI=1S/C19H16N4O2S2/c24-18(25)13-5-3-12(4-6-13)10-20-17-16-15(7-9-27-16)22-19(23-17)21-11-14-2-1-8-26-14/h1-9H,10-11H2,(H,24,25)(H2,20,21,22,23)
InChIKeyKFXQLSSMCIJUGL-UHFFFAOYSA-N
XLogP4.68
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid (CID 10194240) is 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccsc23)cc1.
What is the InChIKey of 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is KFXQLSSMCIJUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c24-18(25)13-5-3-12(4-6-13)10-20-17-16-15(7-9-27-16)22-19(23-17)21-11-14-2-1-8-26-14/h1-9H,10-11H2,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 396.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 10194240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).