2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C16H10BrN2O3S- — CID 8602147

About 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8602147) has the molecular formula C16H10BrN2O3S- and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 8602147
• Molecular Formula: C16H10BrN2O3S-
• Molecular Weight: 390.24 g/mol
• Exact Mass: 388.96
• IUPAC Name: 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)[O-])sc2nc(/C=C/c3cccc(Br)c3)[nH]c(=O)c12
• InChI: InChI=1S/C16H11BrN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b6-5+
• InChIKey: VFHQVXAMAPTERJ-AATRIKPKSA-M
• XLogP: 2.59
• TPSA: 85.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.24
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8602147) is 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)[O-])sc2nc(/C=C/c3cccc(Br)c3)[nH]c(=O)c12.

What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VFHQVXAMAPTERJ-AATRIKPKSA-M. The full InChI is InChI=1S/C16H11BrN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b6-5+.

What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 390.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8602147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).