N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C23H28NO4PS — CID 53329153

IUPACN-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(P(C)C)c(=S)cc1C(NC(C)=O)CC2
InChIInChI=1S/C23H28NO4PS/c1-13(25)24-17-9-7-14-11-18(26-2)22(27-3)23(28-4)21(14)15-8-10-19(29(5)6)20(30)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3,(H,24,25)
InChIKeyKQJQIDGVABKACL-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.60
Rot. Bonds5

About N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 53329153) has the molecular formula C23H28NO4PS and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound NameN-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID53329153
Molecular FormulaC23H28NO4PS
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC NameN-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(P(C)C)c(=S)cc1C(NC(C)=O)CC2
InChIInChI=1S/C23H28NO4PS/c1-13(25)24-17-9-7-14-11-18(26-2)22(27-3)23(28-4)21(14)15-8-10-19(29(5)6)20(30)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3,(H,24,25)
InChIKeyKQJQIDGVABKACL-UHFFFAOYSA-N
XLogP4.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
(7S)-7-acetamido-2,3-dimethoxy-N-methyl-9-oxo-1-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide
CID 164524151

Frequently Asked Questions

What is the IUPAC name of N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 53329153) is N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(P(C)C)c(=S)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is KQJQIDGVABKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO4PS/c1-13(25)24-17-9-7-14-11-18(26-2)22(27-3)23(28-4)21(14)15-8-10-19(29(5)6)20(30)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3,(H,24,25).
What are the key properties of N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 445.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 53329153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).