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

C20H23NO6S — CID 135450582

IUPAC4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
SMILESCOc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1OC
InChIInChI=1S/C20H23NO6S/c1-11-9-14(22)17(20(23)27-11)13-10-16(28-8-7-21-13)12-5-6-15(24-2)19(26-4)18(12)25-3/h5-6,9,16,22H,7-8,10H2,1-4H3
InChIKeySPVDGHGZUITBBQ-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.35
Rot. Bonds5

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

4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one (PubChem CID 135450582) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
PubChem CID135450582
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
SMILESCOc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1OC
InChIInChI=1S/C20H23NO6S/c1-11-9-14(22)17(20(23)27-11)13-10-16(28-8-7-21-13)12-5-6-15(24-2)19(26-4)18(12)25-3/h5-6,9,16,22H,7-8,10H2,1-4H3
InChIKeySPVDGHGZUITBBQ-UHFFFAOYSA-N
XLogP3.35
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-[7-(4-hydroxy-3-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
CID 135406100
3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135539331
3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406121
4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
CID 135726775
4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
CID 137122651
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
3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135452862
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
4-hydroxy-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135894665
2-methyl-8-(2,3,4-trimethoxyphenyl)-7,8-dihydropyrano[3,2-b]pyran-4,6-dione
CID 135640567

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-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 4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one (CID 135450582) is 4-hydroxy-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 4-hydroxy-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 4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one is COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1OC.
What is the InChIKey of 4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
The InChIKey is SPVDGHGZUITBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-11-9-14(22)17(20(23)27-11)13-10-16(28-8-7-21-13)12-5-6-15(24-2)19(26-4)18(12)25-3/h5-6,9,16,22H,7-8,10H2,1-4H3.
What are the key properties of 4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one?
4-hydroxy-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 405.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-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 135450582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).