3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid

C17H15BrN2O3S — CID 110311837

IUPAC3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)c1nc2scc(C(=O)O)c2c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-9(2)14-19-15-13(12(8-24-15)17(22)23)16(21)20(14)7-10-3-5-11(18)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,22,23)
InChIKeyWJWZMHWPVHKEAY-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.09
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid

3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 110311837) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID110311837
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)c1nc2scc(C(=O)O)c2c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-9(2)14-19-15-13(12(8-24-15)17(22)23)16(21)20(14)7-10-3-5-11(18)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,22,23)
InChIKeyWJWZMHWPVHKEAY-UHFFFAOYSA-N
XLogP4.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazole-4-carboxylic acid
CID 55171648
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058889
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid (CID 110311837) is 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid is CC(C)c1nc2scc(C(=O)O)c2c(=O)n1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WJWZMHWPVHKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-9(2)14-19-15-13(12(8-24-15)17(22)23)16(21)20(14)7-10-3-5-11(18)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,22,23).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid?
3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 407.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110311837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).