2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

C21H24N2O5S — CID 9147597

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESCOc1cc(C)c(CSCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-12-7-18(26-3)19(27-4)8-14(12)10-29-11-20(24)22-15-5-6-17-16(9-15)23-21(25)13(2)28-17/h5-9,13H,10-11H2,1-4H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyMRKGYEKVVGTZTA-ZDUSSCGKSA-N
MW416.50 g/mol
LogP3.60
Rot. Bonds7

About 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (PubChem CID 9147597) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
PubChem CID9147597
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESCOc1cc(C)c(CSCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-12-7-18(26-3)19(27-4)8-14(12)10-29-11-20(24)22-15-5-6-17-16(9-15)23-21(25)13(2)28-17/h5-9,13H,10-11H2,1-4H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyMRKGYEKVVGTZTA-ZDUSSCGKSA-N
XLogP3.60
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide with MolForge

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9147824
2-(2-methoxyphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145221
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
2-(2-methoxyethylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 119694637
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145471
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79284913
2-(4-ethoxyphenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9146473
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (CID 9147597) is 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is COc1cc(C)c(CSCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is MRKGYEKVVGTZTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12-7-18(26-3)19(27-4)8-14(12)10-29-11-20(24)22-15-5-6-17-16(9-15)23-21(25)13(2)28-17/h5-9,13H,10-11H2,1-4H3,(H,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 9147597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).