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

C19H12ClNO5S — CID 2357498

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3sc4ccccc4c3Cl)cc2N1
InChIInChI=1S/C19H12ClNO5S/c20-17-11-3-1-2-4-15(11)27-18(17)19(24)26-8-13(22)10-5-6-14-12(7-10)21-16(23)9-25-14/h1-7H,8-9H2,(H,21,23)
InChIKeyCQFMERDFIJAWPC-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.93
Rot. Bonds4

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2357498) has the molecular formula C19H12ClNO5S and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2357498
Molecular FormulaC19H12ClNO5S
Molecular Weight401.83 g/mol
Exact Mass401.01
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3sc4ccccc4c3Cl)cc2N1
InChIInChI=1S/C19H12ClNO5S/c20-17-11-3-1-2-4-15(11)27-18(17)19(24)26-8-13(22)10-5-6-14-12(7-10)21-16(23)9-25-14/h1-7H,8-9H2,(H,21,23)
InChIKeyCQFMERDFIJAWPC-UHFFFAOYSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2357498) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C1COc2ccc(C(=O)COC(=O)c3sc4ccccc4c3Cl)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CQFMERDFIJAWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO5S/c20-17-11-3-1-2-4-15(11)27-18(17)19(24)26-8-13(22)10-5-6-14-12(7-10)21-16(23)9-25-14/h1-7H,8-9H2,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2357498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).