2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione

C19H23NO4S — CID 91347181

IUPAC2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(C3C(=O)CCCC3=O)=NCCS2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-12-6-7-13(17(10-12)24-2)18-11-14(20-8-9-25-18)19-15(21)4-3-5-16(19)22/h6-7,10,18-19H,3-5,8-9,11H2,1-2H3
InChIKeyJAGOWPMPYPXCCE-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.26
Rot. Bonds4

About 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione

2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione (PubChem CID 91347181) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione
PubChem CID91347181
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(C3C(=O)CCCC3=O)=NCCS2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-12-6-7-13(17(10-12)24-2)18-11-14(20-8-9-25-18)19-15(21)4-3-5-16(19)22/h6-7,10,18-19H,3-5,8-9,11H2,1-2H3
InChIKeyJAGOWPMPYPXCCE-UHFFFAOYSA-N
XLogP3.26
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(7-(2,4-Dimethoxyphenyl)-2,3,6,7-tetrahydro-(1,4)thiazepin-5-yl)-4-hydroxy-6-methylpyran-2-one
CID 135400439
7-(2,4-Dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine
CID 22562052
3-[7-(2,4-Dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-methoxy-6-methylpyran-2-one
CID 10221932
6-Methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
CID 22562091
5-Benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one
CID 66748856
3-(2,4-Dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one
CID 66749130
(S)-5-(2,4-dimethoxyphenyl)-3-isopropyl-3,6-dihydro-2H-1,4-thiazin-2-one
CID 66749596
3-(2,4-Dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one
CID 66749677
(S)-5-(2,4-dimethoxyphenyl)-3-(4-hydroxybenzyl)-3,6-dihydro-2H-1,4-thiazin-2-one
CID 66750003
3-(2,4-Dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one
CID 66750004
(5S)-3-(2,4-dimethoxyphenyl)-5-methyl-2,5-dihydro-1,4-thiazin-6-one
CID 68026530
(S)-3-benzyl-5-(2,4-dimethoxyphenyl)-3,6-dihydro-2H-1,4-thiazin-2-one
CID 68026828

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione?
The IUPAC name of 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione (CID 91347181) is 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione is COc1ccc(C2CC(C3C(=O)CCCC3=O)=NCCS2)c(OC)c1.
What is the InChIKey of 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione?
The InChIKey is JAGOWPMPYPXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-12-6-7-13(17(10-12)24-2)18-11-14(20-8-9-25-18)19-15(21)4-3-5-16(19)22/h6-7,10,18-19H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione?
2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione has a molecular weight of 361.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 91347181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).