1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

C29H32O8S2 — CID 10289836

IUPAC1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(SCCCCCSc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C29H32O8S2/c1-16(30)20-22(32-3)18-10-12-36-24(18)26(34-5)28(20)38-14-8-7-9-15-39-29-21(17(2)31)23(33-4)19-11-13-37-25(19)27(29)35-6/h10-13H,7-9,14-15H2,1-6H3
InChIKeyBMBIOPLUKQINTO-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.67
Rot. Bonds14

About 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 10289836) has the molecular formula C29H32O8S2 and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID10289836
Molecular FormulaC29H32O8S2
Molecular Weight572.70 g/mol
Exact Mass572.15
IUPAC Name1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(SCCCCCSc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C29H32O8S2/c1-16(30)20-22(32-3)18-10-12-36-24(18)26(34-5)28(20)38-14-8-7-9-15-39-29-21(17(2)31)23(33-4)19-11-13-37-25(19)27(29)35-6/h10-13H,7-9,14-15H2,1-6H3
InChIKeyBMBIOPLUKQINTO-UHFFFAOYSA-N
XLogP7.67
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 10289836) is 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(SCCCCCSc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12.
What is the InChIKey of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is BMBIOPLUKQINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O8S2/c1-16(30)20-22(32-3)18-10-12-36-24(18)26(34-5)28(20)38-14-8-7-9-15-39-29-21(17(2)31)23(33-4)19-11-13-37-25(19)27(29)35-6/h10-13H,7-9,14-15H2,1-6H3.
What are the key properties of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 572.70 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]pentylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10289836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).