8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

C16H16N2O2S — CID 167503117

IUPAC8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOC/C=C/c1ccc2c(c1)COc1nc(SC)ncc1-2
InChIInChI=1S/C16H16N2O2S/c1-19-7-3-4-11-5-6-13-12(8-11)10-20-15-14(13)9-17-16(18-15)21-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+
InChIKeyNJJDPYFWXFQCRC-ONEGZZNKSA-N
MW300.38 g/mol
LogP3.42
Rot. Bonds4

About 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (PubChem CID 167503117) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
PubChem CID167503117
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOC/C=C/c1ccc2c(c1)COc1nc(SC)ncc1-2
InChIInChI=1S/C16H16N2O2S/c1-19-7-3-4-11-5-6-13-12(8-11)10-20-15-14(13)9-17-16(18-15)21-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+
InChIKeyNJJDPYFWXFQCRC-ONEGZZNKSA-N
XLogP3.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The IUPAC name of 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (CID 167503117) is 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.
What is the SMILES notation for 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The canonical SMILES for 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is COC/C=C/c1ccc2c(c1)COc1nc(SC)ncc1-2.
What is the InChIKey of 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The InChIKey is NJJDPYFWXFQCRC-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-7-3-4-11-5-6-13-12(8-11)10-20-15-14(13)9-17-16(18-15)21-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+.
What are the key properties of 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine has a molecular weight of 300.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is sourced from PubChem (CID 167503117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).