6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one

C26H22BrN3O4S — CID 23408402

IUPAC6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc21
InChIInChI=1S/C26H22BrN3O4S/c1-3-10-29-20-11-17(6-9-21(20)34-12-22(29)31)24(32)15(2)30-14-28-25-23(26(30)33)19(13-35-25)16-4-7-18(27)8-5-16/h4-9,11,13-15H,3,10,12H2,1-2H3
InChIKeyQZROPMKIQFVHHK-UHFFFAOYSA-N
MW552.45 g/mol
LogP5.47
Rot. Bonds6

About 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one

6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 23408402) has the molecular formula C26H22BrN3O4S and a molecular weight of 552.45 g/mol. Its IUPAC name is 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID23408402
Molecular FormulaC26H22BrN3O4S
Molecular Weight552.45 g/mol
Exact Mass551.05
IUPAC Name6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc21
InChIInChI=1S/C26H22BrN3O4S/c1-3-10-29-20-11-17(6-9-21(20)34-12-22(29)31)24(32)15(2)30-14-28-25-23(26(30)33)19(13-35-25)16-4-7-18(27)8-5-16/h4-9,11,13-15H,3,10,12H2,1-2H3
InChIKeyQZROPMKIQFVHHK-UHFFFAOYSA-N
XLogP5.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
CID 23408341
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 23408225
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 23408832
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408331
6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408431
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 23409085
6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481
2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408817
6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408547
6-[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408591

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one (CID 23408402) is 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc21.
What is the InChIKey of 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is QZROPMKIQFVHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O4S/c1-3-10-29-20-11-17(6-9-21(20)34-12-22(29)31)24(32)15(2)30-14-28-25-23(26(30)33)19(13-35-25)16-4-7-18(27)8-5-16/h4-9,11,13-15H,3,10,12H2,1-2H3.
What are the key properties of 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 552.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).