3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

C23H14BrClN2O3S — CID 40913855

IUPAC3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClN2O3S/c1-12-20(13-2-5-16(25)6-3-13)21-22(31-12)26-11-27(23(21)29)10-17(28)19-9-14-8-15(24)4-7-18(14)30-19/h2-9,11H,10H2,1H3
InChIKeyAMOKXPZYDIVBSE-UHFFFAOYSA-N
MW513.80 g/mol
LogP6.48
Rot. Bonds4

About 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40913855) has the molecular formula C23H14BrClN2O3S and a molecular weight of 513.80 g/mol. Its IUPAC name is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID40913855
Molecular FormulaC23H14BrClN2O3S
Molecular Weight513.80 g/mol
Exact Mass511.96
IUPAC Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClN2O3S/c1-12-20(13-2-5-16(25)6-3-13)21-22(31-12)26-11-27(23(21)29)10-17(28)19-9-14-8-15(24)4-7-18(14)30-19/h2-9,11H,10H2,1H3
InChIKeyAMOKXPZYDIVBSE-UHFFFAOYSA-N
XLogP6.48
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40913892
propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913878
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40913904
N-benzyl-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824787
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
6-[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408472
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (CID 40913855) is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AMOKXPZYDIVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClN2O3S/c1-12-20(13-2-5-16(25)6-3-13)21-22(31-12)26-11-27(23(21)29)10-17(28)19-9-14-8-15(24)4-7-18(14)30-19/h2-9,11H,10H2,1H3.
What are the key properties of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 513.80 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40913855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).