7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one

C18H23NO3S — CID 119035625

IUPAC7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCS(=O)CC(C)C3)cc(=O)oc2c1C
InChIInChI=1S/C18H23NO3S/c1-12-9-19(6-7-23(21)11-12)10-15-8-17(20)22-18-14(3)13(2)4-5-16(15)18/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyGJIJWJZLVAPZPM-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.61
Rot. Bonds2

About 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one

7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one (PubChem CID 119035625) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one
PubChem CID119035625
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCS(=O)CC(C)C3)cc(=O)oc2c1C
InChIInChI=1S/C18H23NO3S/c1-12-9-19(6-7-23(21)11-12)10-15-8-17(20)22-18-14(3)13(2)4-5-16(15)18/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyGJIJWJZLVAPZPM-UHFFFAOYSA-N
XLogP2.61
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 55601008
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1-methyl-1,2,4-triazol-3-one
CID 100689569
7,8-dimethyl-4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]chromen-2-one
CID 9000341

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one (CID 119035625) is 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one is Cc1ccc2c(CN3CCS(=O)CC(C)C3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one?
The InChIKey is GJIJWJZLVAPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-12-9-19(6-7-23(21)11-12)10-15-8-17(20)22-18-14(3)13(2)4-5-16(15)18/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one?
7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one has a molecular weight of 333.45 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one is sourced from PubChem (CID 119035625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).