10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile

C16H13NO4S — CID 44603907

IUPAC10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile
SMILESCOc1ccc2c(c1)-c1oc(=O)c(C#N)c(SC)c1CCO2
InChIInChI=1S/C16H13NO4S/c1-19-9-3-4-13-11(7-9)14-10(5-6-20-13)15(22-2)12(8-17)16(18)21-14/h3-4,7H,5-6H2,1-2H3
InChIKeyTUZGWNUCESLABY-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.84
Rot. Bonds2

About 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile

10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile (PubChem CID 44603907) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile.

Molecular Properties

Compound Name10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile
PubChem CID44603907
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile
SMILESCOc1ccc2c(c1)-c1oc(=O)c(C#N)c(SC)c1CCO2
InChIInChI=1S/C16H13NO4S/c1-19-9-3-4-13-11(7-9)14-10(5-6-20-13)15(22-2)12(8-17)16(18)21-14/h3-4,7H,5-6H2,1-2H3
InChIKeyTUZGWNUCESLABY-UHFFFAOYSA-N
XLogP2.84
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile
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7,15-dimethoxy-11-oxatetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile?
The IUPAC name of 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile (CID 44603907) is 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile.
What is the SMILES notation for 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile?
The canonical SMILES for 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile is COc1ccc2c(c1)-c1oc(=O)c(C#N)c(SC)c1CCO2.
What is the InChIKey of 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile?
The InChIKey is TUZGWNUCESLABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-19-9-3-4-13-11(7-9)14-10(5-6-20-13)15(22-2)12(8-17)16(18)21-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile?
10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-4-methylsulfanyl-2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carbonitrile is sourced from PubChem (CID 44603907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).