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

C20H23NO5S — CID 10221932

IUPAC3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one
SMILESCOc1ccc(C2CC(c3c(OC)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIInChI=1S/C20H23NO5S/c1-12-9-17(25-4)19(20(22)26-12)15-11-18(27-8-7-21-15)14-6-5-13(23-2)10-16(14)24-3/h5-6,9-10,18H,7-8,11H2,1-4H3
InChIKeyDPXPDRXBZDIZKB-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.64
Rot. Bonds5

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

3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one (PubChem CID 10221932) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one
PubChem CID10221932
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one
SMILESCOc1ccc(C2CC(c3c(OC)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIInChI=1S/C20H23NO5S/c1-12-9-17(25-4)19(20(22)26-12)15-11-18(27-8-7-21-15)14-6-5-13(23-2)10-16(14)24-3/h5-6,9-10,18H,7-8,11H2,1-4H3
InChIKeyDPXPDRXBZDIZKB-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 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one (CID 10221932) is 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one is COc1ccc(C2CC(c3c(OC)cc(C)oc3=O)=NCCS2)c(OC)c1.
What is the InChIKey of 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is DPXPDRXBZDIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12-9-17(25-4)19(20(22)26-12)15-11-18(27-8-7-21-15)14-6-5-13(23-2)10-16(14)24-3/h5-6,9-10,18H,7-8,11H2,1-4H3.
What are the key properties of 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one?
3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-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 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 10221932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).