[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C20H13Cl2NO6S — CID 2377931

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)sc2c1Cl
InChIInChI=1S/C20H13Cl2NO6S/c1-27-14-5-3-10-16(21)19(30-18(10)17(14)22)20(26)29-7-12(24)9-2-4-13-11(6-9)23-15(25)8-28-13/h2-6H,7-8H2,1H3,(H,23,25)
InChIKeyJQQRRQOIEMTLLH-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.59
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 2377931) has the molecular formula C20H13Cl2NO6S and a molecular weight of 466.30 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID2377931
Molecular FormulaC20H13Cl2NO6S
Molecular Weight466.30 g/mol
Exact Mass464.98
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)sc2c1Cl
InChIInChI=1S/C20H13Cl2NO6S/c1-27-14-5-3-10-16(21)19(30-18(10)17(14)22)20(26)29-7-12(24)9-2-4-13-11(6-9)23-15(25)8-28-13/h2-6H,7-8H2,1H3,(H,23,25)
InChIKeyJQQRRQOIEMTLLH-UHFFFAOYSA-N
XLogP4.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 2377931) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)sc2c1Cl.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is JQQRRQOIEMTLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO6S/c1-27-14-5-3-10-16(21)19(30-18(10)17(14)22)20(26)29-7-12(24)9-2-4-13-11(6-9)23-15(25)8-28-13/h2-6H,7-8H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 466.30 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2377931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).