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

C28H30O8S2 — CID 87874421

IUPAC1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCCCC(Sc1c(C(C)=O)c(OC)c2ccoc2c1OC)Sc1c(C(C)=O)c(OC)c2ccoc2c1OC
InChIInChI=1S/C28H30O8S2/c1-8-9-18(37-27-19(14(2)29)21(31-4)16-10-12-35-23(16)25(27)33-6)38-28-20(15(3)30)22(32-5)17-11-13-36-24(17)26(28)34-7/h10-13,18H,8-9H2,1-7H3
InChIKeyMDIPFXPAYWLYJS-UHFFFAOYSA-N
MW558.67 g/mol
LogP7.63
Rot. Bonds12

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

1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 87874421) has the molecular formula C28H30O8S2 and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID87874421
Molecular FormulaC28H30O8S2
Molecular Weight558.67 g/mol
Exact Mass558.14
IUPAC Name1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCCCC(Sc1c(C(C)=O)c(OC)c2ccoc2c1OC)Sc1c(C(C)=O)c(OC)c2ccoc2c1OC
InChIInChI=1S/C28H30O8S2/c1-8-9-18(37-27-19(14(2)29)21(31-4)16-10-12-35-23(16)25(27)33-6)38-28-20(15(3)30)22(32-5)17-11-13-36-24(17)26(28)34-7/h10-13,18H,8-9H2,1-7H3
InChIKeyMDIPFXPAYWLYJS-UHFFFAOYSA-N
XLogP7.63
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 87874421) is 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is CCCC(Sc1c(C(C)=O)c(OC)c2ccoc2c1OC)Sc1c(C(C)=O)c(OC)c2ccoc2c1OC.
What is the InChIKey of 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is MDIPFXPAYWLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8S2/c1-8-9-18(37-27-19(14(2)29)21(31-4)16-10-12-35-23(16)25(27)33-6)38-28-20(15(3)30)22(32-5)17-11-13-36-24(17)26(28)34-7/h10-13,18H,8-9H2,1-7H3.
What are the key properties of 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 558.67 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)sulfanyl]butylsulfanyl]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 87874421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).