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

C25H25NO8S — CID 90902671

IUPAC4-[[(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
SMILESCOc1c(OC(=O)C=CC(=O)O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C25H25NO8S/c1-13(27)26-17-7-5-14-11-19(34-22(31)10-9-21(29)30)24(32-2)25(33-3)23(14)15-6-8-20(35-4)18(28)12-16(15)17/h6,8-12,17H,5,7H2,1-4H3,(H,26,27)(H,29,30)/t17-/m0/s1
InChIKeyFOFJJHOHJCNNHR-KRWDZBQOSA-N
MW499.54 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 90902671) has the molecular formula C25H25NO8S and a molecular weight of 499.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID90902671
Molecular FormulaC25H25NO8S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name4-[[(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
SMILESCOc1c(OC(=O)C=CC(=O)O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C25H25NO8S/c1-13(27)26-17-7-5-14-11-19(34-22(31)10-9-21(29)30)24(32-2)25(33-3)23(14)15-6-8-20(35-4)18(28)12-16(15)17/h6,8-12,17H,5,7H2,1-4H3,(H,26,27)(H,29,30)/t17-/m0/s1
InChIKeyFOFJJHOHJCNNHR-KRWDZBQOSA-N
XLogP3.12
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
CID 131887627
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate
CID 88878368
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-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid
CID 11157966
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid
CID 90911847
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(OC(=O)C=CC(=O)O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is FOFJJHOHJCNNHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25NO8S/c1-13(27)26-17-7-5-14-11-19(34-22(31)10-9-21(29)30)24(32-2)25(33-3)23(14)15-6-8-20(35-4)18(28)12-16(15)17/h6,8-12,17H,5,7H2,1-4H3,(H,26,27)(H,29,30)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90902671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).