2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide

C23H20BrN3O3S — CID 44638176

IUPAC2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C23H20BrN3O3S/c1-13(21(28)26-17-6-4-5-7-18(17)30-3)27-12-25-22-20(23(27)29)19(14(2)31-22)15-8-10-16(24)11-9-15/h4-13H,1-3H3,(H,26,28)
InChIKeyFTJFZAQLZXNAQP-UHFFFAOYSA-N
MW498.40 g/mol
LogP5.40
Rot. Bonds5

About 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide

2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 44638176) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID44638176
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C23H20BrN3O3S/c1-13(21(28)26-17-6-4-5-7-18(17)30-3)27-12-25-22-20(23(27)29)19(14(2)31-22)15-8-10-16(24)11-9-15/h4-13H,1-3H3,(H,26,28)
InChIKeyFTJFZAQLZXNAQP-UHFFFAOYSA-N
XLogP5.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
propan-2-yl 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40877776
ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
CID 40840671

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide (CID 44638176) is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is FTJFZAQLZXNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-13(21(28)26-17-6-4-5-7-18(17)30-3)27-12-25-22-20(23(27)29)19(14(2)31-22)15-8-10-16(24)11-9-15/h4-13H,1-3H3,(H,26,28).
What are the key properties of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide?
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 498.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 44638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).