(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one

C20H23NO4S — CID 87413868

IUPAC(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCCOc1cc2c(c(OC)c1OC)-c1ccc(S)c(=O)cc1[C@@H](N)CC2
InChIInChI=1S/C20H23NO4S/c1-4-25-16-9-11-5-7-14(21)13-10-15(22)17(26)8-6-12(13)18(11)20(24-3)19(16)23-2/h6,8-10,14H,4-5,7,21H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyZPKLNVXDOJDKHH-AWEZNQCLSA-N
MW373.47 g/mol
LogP3.36
Rot. Bonds4

About (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one

(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 87413868) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID87413868
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCCOc1cc2c(c(OC)c1OC)-c1ccc(S)c(=O)cc1[C@@H](N)CC2
InChIInChI=1S/C20H23NO4S/c1-4-25-16-9-11-5-7-14(21)13-10-15(22)17(26)8-6-12(13)18(11)20(24-3)19(16)23-2/h6,8-10,14H,4-5,7,21H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyZPKLNVXDOJDKHH-AWEZNQCLSA-N
XLogP3.36
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4979296
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
(7R)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 131864889
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;3-fluoro-5-(hydroxymethyl)benzoic acid;3-fluoro-5-(hydroxymethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide;methane
CID 157212836
[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
CID 7030684
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 87413868) is (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one is CCOc1cc2c(c(OC)c1OC)-c1ccc(S)c(=O)cc1[C@@H](N)CC2.
What is the InChIKey of (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is ZPKLNVXDOJDKHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-25-16-9-11-5-7-14(21)13-10-15(22)17(26)8-6-12(13)18(11)20(24-3)19(16)23-2/h6,8-10,14H,4-5,7,21H2,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one?
(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 373.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 87413868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).