2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C23H27NO6S — CID 628809

IUPAC2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCCOCC(=O)NC1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C23H27NO6S/c1-5-30-12-20(27)24-16-8-6-13-10-18(26)22(28-2)23(29-3)21(13)14-7-9-19(31-4)17(25)11-15(14)16/h7,9-11,16,26H,5-6,8,12H2,1-4H3,(H,24,27)
InChIKeyHYWPXXBTQVOOKE-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.30
Rot. Bonds7

About 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 628809) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound Name2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID628809
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCCOCC(=O)NC1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C23H27NO6S/c1-5-30-12-20(27)24-16-8-6-13-10-18(26)22(28-2)23(29-3)21(13)14-7-9-19(31-4)17(25)11-15(14)16/h7,9-11,16,26H,5-6,8,12H2,1-4H3,(H,24,27)
InChIKeyHYWPXXBTQVOOKE-UHFFFAOYSA-N
XLogP3.30
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 157110124
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 138677163
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
CID 131887627
N-(3-hydroxy-1,2-dimethoxy-10-methylselanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329514
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 628809) is 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is CCOCC(=O)NC1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.
What is the InChIKey of 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is HYWPXXBTQVOOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-5-30-12-20(27)24-16-8-6-13-10-18(26)22(28-2)23(29-3)21(13)14-7-9-19(31-4)17(25)11-15(14)16/h7,9-11,16,26H,5-6,8,12H2,1-4H3,(H,24,27).
What are the key properties of 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 628809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).