4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one

C18H19NO5S — CID 135406100

IUPAC4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCOc1cc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)ccc1O
InChIInChI=1S/C18H19NO5S/c1-10-7-14(21)17(18(22)24-10)12-9-16(25-6-5-19-12)11-3-4-13(20)15(8-11)23-2/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
InChIKeyGEWSBTVKGXQTRM-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.04
Rot. Bonds3

About 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one

4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (PubChem CID 135406100) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
PubChem CID135406100
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCOc1cc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)ccc1O
InChIInChI=1S/C18H19NO5S/c1-10-7-14(21)17(18(22)24-10)12-9-16(25-6-5-19-12)11-3-4-13(20)15(8-11)23-2/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
InChIKeyGEWSBTVKGXQTRM-UHFFFAOYSA-N
XLogP3.04
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (CID 135406100) is 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is COc1cc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)ccc1O.
What is the InChIKey of 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The InChIKey is GEWSBTVKGXQTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-10-7-14(21)17(18(22)24-10)12-9-16(25-6-5-19-12)11-3-4-13(20)15(8-11)23-2/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3.
What are the key properties of 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one has a molecular weight of 361.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135406100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).