6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C14H10ClNO3S — CID 62276294

IUPAC6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3ccc(Cl)s3)cc2NC1=O
InChIInChI=1S/C14H10ClNO3S/c1-7-14(18)16-9-6-8(2-3-10(9)19-7)13(17)11-4-5-12(15)20-11/h2-7H,1H3,(H,16,18)
InChIKeySFCZEYYLWLDFKU-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.35
Rot. Bonds2

About 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 62276294) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID62276294
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3ccc(Cl)s3)cc2NC1=O
InChIInChI=1S/C14H10ClNO3S/c1-7-14(18)16-9-6-8(2-3-10(9)19-7)13(17)11-4-5-12(15)20-11/h2-7H,1H3,(H,16,18)
InChIKeySFCZEYYLWLDFKU-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 62276294) is 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)c3ccc(Cl)s3)cc2NC1=O.
What is the InChIKey of 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SFCZEYYLWLDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-7-14(18)16-9-6-8(2-3-10(9)19-7)13(17)11-4-5-12(15)20-11/h2-7H,1H3,(H,16,18).
What are the key properties of 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 307.76 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorothiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62276294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).