N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide

C26H29NO5S — CID 91076089

IUPACN-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)N[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C26H29NO5S/c1-6-7-8-9-23(29)27-19-12-10-16-14-21(30-2)25(31-3)26(32-4)24(16)17-11-13-22(33-5)20(28)15-18(17)19/h6-9,11,13-15,19H,10,12H2,1-5H3,(H,27,29)/t19-/m1/s1
InChIKeyILIWUBQXRSTKQO-LJQANCHMSA-N
MW467.59 g/mol
LogP4.70
Rot. Bonds7

About N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide

N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide (PubChem CID 91076089) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
PubChem CID91076089
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC NameN-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)N[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C26H29NO5S/c1-6-7-8-9-23(29)27-19-12-10-16-14-21(30-2)25(31-3)26(32-4)24(16)17-11-13-22(33-5)20(28)15-18(17)19/h6-9,11,13-15,19H,10,12H2,1-5H3,(H,27,29)/t19-/m1/s1
InChIKeyILIWUBQXRSTKQO-LJQANCHMSA-N
XLogP4.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
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
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
4-[[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-4-oxobut-2-enoic acid
CID 90902671
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 159033207
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 58938174
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
CID 131887627
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
[3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 58938199

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide?
The IUPAC name of 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) is N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide.
What is the SMILES notation for N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide?
The canonical SMILES for N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide is CC=CC=CC(=O)N[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.
What is the InChIKey of N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide?
The InChIKey is ILIWUBQXRSTKQO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-6-7-8-9-23(29)27-19-12-10-16-14-21(30-2)25(31-3)26(32-4)24(16)17-11-13-22(33-5)20(28)15-18(17)19/h6-9,11,13-15,19H,10,12H2,1-5H3,(H,27,29)/t19-/m1/s1.
What are the key properties of N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide?
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide has a molecular weight of 467.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide is sourced from PubChem (CID 91076089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).