2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid

C18H12N2O3S — CID 646771

IUPAC2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C18H12N2O3S/c21-14(22)10-24-18-16-15(12-8-4-5-9-13(12)23-16)19-17(20-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKeyJJPOVMZLCXNDCU-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.22
Rot. Bonds4

About 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid

2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 646771) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID646771
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C18H12N2O3S/c21-14(22)10-24-18-16-15(12-8-4-5-9-13(12)23-16)19-17(20-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKeyJJPOVMZLCXNDCU-UHFFFAOYSA-N
XLogP4.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((2-Fluorobenzyl)thio)benzofuro[3,2-d]pyrimidine
CID 663391
4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 664279
2-methyl-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1414940
4-[(4-Fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 3458131
4-[(3-Fluorobenzyl)sulfanyl]-2-methyl[1]benzofuro[3,2-d]pyrimidine
CID 3622707
2-Methyl-4-morpholino[1]benzofuro[3,2-d]pyrimidine
CID 656347
2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(3-methylphenyl)acetamide
CID 3452486
2-[(2-Methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 3483703
4-(Furan-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 4012037
(S)-2-((2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino)-3-methylbutanoic acid
CID 7529757
4-(2-Pyridinylthio)benzofuro[3,2-d]pyrimidine
CID 624350
3-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile
CID 663378

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid (CID 646771) is 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is JJPOVMZLCXNDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-14(22)10-24-18-16-15(12-8-4-5-9-13(12)23-16)19-17(20-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22).
What are the key properties of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 336.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 646771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).