1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one

C19H12ClNO3S — CID 3545361

IUPAC1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
SMILESO=C1OC(c2cccs2)N(C(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C19H12ClNO3S/c20-14-8-3-1-6-12(14)17(22)21-15-9-4-2-7-13(15)19(23)24-18(21)16-10-5-11-25-16/h1-11,18H
InChIKeyFYFFPMZQQFKPDQ-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.92
Rot. Bonds2

About 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one

1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one (PubChem CID 3545361) has the molecular formula C19H12ClNO3S and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
PubChem CID3545361
Molecular FormulaC19H12ClNO3S
Molecular Weight369.83 g/mol
Exact Mass369.02
IUPAC Name1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
SMILESO=C1OC(c2cccs2)N(C(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C19H12ClNO3S/c20-14-8-3-1-6-12(14)17(22)21-15-9-4-2-7-13(15)19(23)24-18(21)16-10-5-11-25-16/h1-11,18H
InChIKeyFYFFPMZQQFKPDQ-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The IUPAC name of 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one (CID 3545361) is 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The canonical SMILES for 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one is O=C1OC(c2cccs2)N(C(=O)c2ccccc2Cl)c2ccccc21.
What is the InChIKey of 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The InChIKey is FYFFPMZQQFKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO3S/c20-14-8-3-1-6-12(14)17(22)21-15-9-4-2-7-13(15)19(23)24-18(21)16-10-5-11-25-16/h1-11,18H.
What are the key properties of 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one has a molecular weight of 369.83 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 3545361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).