3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile

C18H16ClNO6S2 — CID 139896620

IUPAC3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C18H16ClNO6S2/c19-17-11-7-10-28(25,26)14(11)6-5-12(17)18(22)16-13(21)3-1-4-15(16)27(23,24)9-2-8-20/h5-6H,1-4,7,9-10H2
InChIKeyLOPRADHNICWYEG-UHFFFAOYSA-N
MW441.91 g/mol
LogP2.19
Rot. Bonds5

About 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile

3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile (PubChem CID 139896620) has the molecular formula C18H16ClNO6S2 and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile.

Molecular Properties

Compound Name3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
PubChem CID139896620
Molecular FormulaC18H16ClNO6S2
Molecular Weight441.91 g/mol
Exact Mass441.01
IUPAC Name3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C18H16ClNO6S2/c19-17-11-7-10-28(25,26)14(11)6-5-12(17)18(22)16-13(21)3-1-4-15(16)27(23,24)9-2-8-20/h5-6H,1-4,7,9-10H2
InChIKeyLOPRADHNICWYEG-UHFFFAOYSA-N
XLogP2.19
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile?
The IUPAC name of 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile (CID 139896620) is 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile.
What is the SMILES notation for 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile?
The canonical SMILES for 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile is N#CCCS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1.
What is the InChIKey of 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile?
The InChIKey is LOPRADHNICWYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6S2/c19-17-11-7-10-28(25,26)14(11)6-5-12(17)18(22)16-13(21)3-1-4-15(16)27(23,24)9-2-8-20/h5-6H,1-4,7,9-10H2.
What are the key properties of 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile?
3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile has a molecular weight of 441.91 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile is sourced from PubChem (CID 139896620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).