2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid

C16H13N3O3S — CID 164513328

IUPAC2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
InChIInChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)
InChIKeyVCJDDYFVULHGFW-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.25
Rot. Bonds5

About 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid

2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid (PubChem CID 164513328) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid
PubChem CID164513328
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
InChIInChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)
InChIKeyVCJDDYFVULHGFW-UHFFFAOYSA-N
XLogP2.25
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid (CID 164513328) is 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1.
What is the InChIKey of 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid?
The InChIKey is VCJDDYFVULHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21).
What are the key properties of 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid?
2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid has a molecular weight of 327.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(thieno[3,2-d]pyrimidine-4-carbonylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 164513328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).