ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate

C32H35NO9S — CID 10371528

About ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate

ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate (PubChem CID 10371528) has the molecular formula C32H35NO9S and a molecular weight of 609.70 g/mol. Its IUPAC name is ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate
• PubChem CID: 10371528
• Molecular Formula: C32H35NO9S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.20
• IUPAC Name: ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate
• SMILES: CCOC(=O)c1c(OC)cc(C(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1OC
• InChI: InChI=1S/C32H35NO9S/c1-8-42-32(36)28-23(37-2)14-18(15-24(28)38-3)31(35)33-21-11-9-17-13-25(39-4)29(40-5)30(41-6)27(17)19-10-12-26(43-7)22(34)16-20(19)21/h10,12-16,21H,8-9,11H2,1-7H3,(H,33,35)/t21-/m0/s1
• InChIKey: YYNCRNWEJMFLRG-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate?

The IUPAC name of ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate (CID 10371528) is ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate.

What is the SMILES notation for ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate?

The canonical SMILES for ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate is CCOC(=O)c1c(OC)cc(C(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1OC.

What is the InChIKey of ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate?

The InChIKey is YYNCRNWEJMFLRG-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35NO9S/c1-8-42-32(36)28-23(37-2)14-18(15-24(28)38-3)31(35)33-21-11-9-17-13-25(39-4)29(40-5)30(41-6)27(17)19-10-12-26(43-7)22(34)16-20(19)21/h10,12-16,21H,8-9,11H2,1-7H3,(H,33,35)/t21-/m0/s1.

What are the key properties of ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate?

ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate has a molecular weight of 609.70 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate is sourced from PubChem (CID 10371528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).