6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one

C21H19BrN2O2S — CID 69214092

IUPAC6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one
SMILESCCC1(c2cccs2)OC(=O)N(C)c2ccc(Nc3ccc(Br)cc3)cc21
InChIInChI=1S/C21H19BrN2O2S/c1-3-21(19-5-4-12-27-19)17-13-16(23-15-8-6-14(22)7-9-15)10-11-18(17)24(2)20(25)26-21/h4-13,23H,3H2,1-2H3
InChIKeyKSYDKSKKEKPYNB-UHFFFAOYSA-N
MW443.37 g/mol
LogP6.49
Rot. Bonds4

About 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one

6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one (PubChem CID 69214092) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one
PubChem CID69214092
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one
SMILESCCC1(c2cccs2)OC(=O)N(C)c2ccc(Nc3ccc(Br)cc3)cc21
InChIInChI=1S/C21H19BrN2O2S/c1-3-21(19-5-4-12-27-19)17-13-16(23-15-8-6-14(22)7-9-15)10-11-18(17)24(2)20(25)26-21/h4-13,23H,3H2,1-2H3
InChIKeyKSYDKSKKEKPYNB-UHFFFAOYSA-N
XLogP6.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one?
The IUPAC name of 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one (CID 69214092) is 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one is CCC1(c2cccs2)OC(=O)N(C)c2ccc(Nc3ccc(Br)cc3)cc21.
What is the InChIKey of 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one?
The InChIKey is KSYDKSKKEKPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-3-21(19-5-4-12-27-19)17-13-16(23-15-8-6-14(22)7-9-15)10-11-18(17)24(2)20(25)26-21/h4-13,23H,3H2,1-2H3.
What are the key properties of 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one?
6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one has a molecular weight of 443.37 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one is sourced from PubChem (CID 69214092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).