(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate

C27H31NO7S — CID 88993074

IUPAC(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
SMILESC=C(CCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2)OC
InChIInChI=1S/C27H31NO7S/c1-15(32-3)7-12-24(31)35-22-13-17-8-10-20(28-16(2)29)19-14-21(30)23(36-6)11-9-18(19)25(17)27(34-5)26(22)33-4/h9,11,13-14,20H,1,7-8,10,12H2,2-6H3,(H,28,29)
InChIKeyWCVNDIUXMQIQGQ-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.42
Rot. Bonds9

About (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate

(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate (PubChem CID 88993074) has the molecular formula C27H31NO7S and a molecular weight of 513.61 g/mol. Its IUPAC name is (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate.

Molecular Properties

Compound Name(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
PubChem CID88993074
Molecular FormulaC27H31NO7S
Molecular Weight513.61 g/mol
Exact Mass513.18
IUPAC Name(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
SMILESC=C(CCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2)OC
InChIInChI=1S/C27H31NO7S/c1-15(32-3)7-12-24(31)35-22-13-17-8-10-20(28-16(2)29)19-14-21(30)23(36-6)11-9-18(19)25(17)27(34-5)26(22)33-4/h9,11,13-14,20H,1,7-8,10,12H2,2-6H3,(H,28,29)
InChIKeyWCVNDIUXMQIQGQ-UHFFFAOYSA-N
XLogP4.42
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

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
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
[(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-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid
CID 11157966
[(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-[(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
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
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
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate?
The IUPAC name of (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate (CID 88993074) is (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate.
What is the SMILES notation for (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate?
The canonical SMILES for (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate is C=C(CCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2)OC.
What is the InChIKey of (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate?
The InChIKey is WCVNDIUXMQIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7S/c1-15(32-3)7-12-24(31)35-22-13-17-8-10-20(28-16(2)29)19-14-21(30)23(36-6)11-9-18(19)25(17)27(34-5)26(22)33-4/h9,11,13-14,20H,1,7-8,10,12H2,2-6H3,(H,28,29).
What are the key properties of (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate?
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate has a molecular weight of 513.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate is sourced from PubChem (CID 88993074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).