propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H17BrN2O5S — CID 40913878

IUPACpropan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c12
InChIInChI=1S/C21H17BrN2O5S/c1-10(2)28-21(27)18-11(3)17-19(30-18)23-9-24(20(17)26)8-14(25)16-7-12-6-13(22)4-5-15(12)29-16/h4-7,9-10H,8H2,1-3H3
InChIKeyIRLYKTDIVPCPJR-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.72
Rot. Bonds5

About propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40913878) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40913878
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Namepropan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c12
InChIInChI=1S/C21H17BrN2O5S/c1-10(2)28-21(27)18-11(3)17-19(30-18)23-9-24(20(17)26)8-14(25)16-7-12-6-13(22)4-5-15(12)29-16/h4-7,9-10H,8H2,1-3H3
InChIKeyIRLYKTDIVPCPJR-UHFFFAOYSA-N
XLogP4.72
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 40913855
propan-2-yl 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999345
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
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40859847
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 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
ethyl 3-[2-(3-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1285762

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3cc4cc(Br)ccc4o3)c(=O)c12.
What is the InChIKey of propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IRLYKTDIVPCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-10(2)28-21(27)18-11(3)17-19(30-18)23-9-24(20(17)26)8-14(25)16-7-12-6-13(22)4-5-15(12)29-16/h4-7,9-10H,8H2,1-3H3.
What are the key properties of propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 489.35 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40913878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).