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

C18H17NO5S — CID 135406046

IUPAC3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3ccc4c(c3)OCO4)C2)c(=O)o1
InChIInChI=1S/C18H17NO5S/c1-10-6-13(20)17(18(21)24-10)12-8-16(25-5-4-19-12)11-2-3-14-15(7-11)23-9-22-14/h2-3,6-7,16,20H,4-5,8-9H2,1H3
InChIKeyMMKCRHNMKJWYEO-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.05
Rot. Bonds2

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

3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135406046) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135406046
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3ccc4c(c3)OCO4)C2)c(=O)o1
InChIInChI=1S/C18H17NO5S/c1-10-6-13(20)17(18(21)24-10)12-8-16(25-5-4-19-12)11-2-3-14-15(7-11)23-9-22-14/h2-3,6-7,16,20H,4-5,8-9H2,1H3
InChIKeyMMKCRHNMKJWYEO-UHFFFAOYSA-N
XLogP3.05
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 135406046) is 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCSC(c3ccc4c(c3)OCO4)C2)c(=O)o1.
What is the InChIKey of 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is MMKCRHNMKJWYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-10-6-13(20)17(18(21)24-10)12-8-16(25-5-4-19-12)11-2-3-14-15(7-11)23-9-22-14/h2-3,6-7,16,20H,4-5,8-9H2,1H3.
What are the key properties of 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 359.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135406046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).