ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate

C22H18O4S4 — CID 15204970

IUPACethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate
SMILESCCOC(=O)Sc1c(-c2sc3ccccc3c2SC(=O)OCC)sc2ccccc12
InChIInChI=1S/C22H18O4S4/c1-3-25-21(23)29-17-13-9-5-7-11-15(13)27-19(17)20-18(30-22(24)26-4-2)14-10-6-8-12-16(14)28-20/h5-12H,3-4H2,1-2H3
InChIKeyNXNDCIYXPXOUCV-UHFFFAOYSA-N
MW474.65 g/mol
LogP8.28
Rot. Bonds5

About ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate

ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate (PubChem CID 15204970) has the molecular formula C22H18O4S4 and a molecular weight of 474.65 g/mol. Its IUPAC name is ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate
PubChem CID15204970
Molecular FormulaC22H18O4S4
Molecular Weight474.65 g/mol
Exact Mass474.01
IUPAC Nameethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate
SMILESCCOC(=O)Sc1c(-c2sc3ccccc3c2SC(=O)OCC)sc2ccccc12
InChIInChI=1S/C22H18O4S4/c1-3-25-21(23)29-17-13-9-5-7-11-15(13)27-19(17)20-18(30-22(24)26-4-2)14-10-6-8-12-16(14)28-20/h5-12H,3-4H2,1-2H3
InChIKeyNXNDCIYXPXOUCV-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate?
The IUPAC name of ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate (CID 15204970) is ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate.
What is the SMILES notation for ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate?
The canonical SMILES for ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate is CCOC(=O)Sc1c(-c2sc3ccccc3c2SC(=O)OCC)sc2ccccc12.
What is the InChIKey of ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate?
The InChIKey is NXNDCIYXPXOUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S4/c1-3-25-21(23)29-17-13-9-5-7-11-15(13)27-19(17)20-18(30-22(24)26-4-2)14-10-6-8-12-16(14)28-20/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate?
ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate has a molecular weight of 474.65 g/mol, XLogP of 8.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate is sourced from PubChem (CID 15204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).