6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one

C20H23NO5S — CID 22562091

IUPAC6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
SMILESCOc1ccc(C2CC(c3ccc(C)oc3=O)=NCCS2)c(OC)c1OC
InChIInChI=1S/C20H23NO5S/c1-12-5-6-13(20(22)26-12)15-11-17(27-10-9-21-15)14-7-8-16(23-2)19(25-4)18(14)24-3/h5-8,17H,9-11H2,1-4H3
InChIKeyPQHGVDZIJBYWQT-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.64
Rot. Bonds5

About 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one

6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one (PubChem CID 22562091) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one.

Molecular Properties

Compound Name6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
PubChem CID22562091
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
SMILESCOc1ccc(C2CC(c3ccc(C)oc3=O)=NCCS2)c(OC)c1OC
InChIInChI=1S/C20H23NO5S/c1-12-5-6-13(20(22)26-12)15-11-17(27-10-9-21-15)14-7-8-16(23-2)19(25-4)18(14)24-3/h5-8,17H,9-11H2,1-4H3
InChIKeyPQHGVDZIJBYWQT-UHFFFAOYSA-N
XLogP3.64
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
The IUPAC name of 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one (CID 22562091) is 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one.
What is the SMILES notation for 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
The canonical SMILES for 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one is COc1ccc(C2CC(c3ccc(C)oc3=O)=NCCS2)c(OC)c1OC.
What is the InChIKey of 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
The InChIKey is PQHGVDZIJBYWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12-5-6-13(20(22)26-12)15-11-17(27-10-9-21-15)14-7-8-16(23-2)19(25-4)18(14)24-3/h5-8,17H,9-11H2,1-4H3.
What are the key properties of 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one has a molecular weight of 389.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one is sourced from PubChem (CID 22562091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).