3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C16H12BrN3O4S — CID 23410081

IUPAC3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12
InChIInChI=1S/C16H12BrN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-5-3-2-4-9(10)17/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)
InChIKeyZFCWNWMYDATYDP-UHFFFAOYSA-N
MW422.26 g/mol
LogP2.87
Rot. Bonds4

About 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23410081) has the molecular formula C16H12BrN3O4S and a molecular weight of 422.26 g/mol. Its IUPAC name is 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23410081
Molecular FormulaC16H12BrN3O4S
Molecular Weight422.26 g/mol
Exact Mass420.97
IUPAC Name3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12
InChIInChI=1S/C16H12BrN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-5-3-2-4-9(10)17/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)
InChIKeyZFCWNWMYDATYDP-UHFFFAOYSA-N
XLogP2.87
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40913826
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409149
3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409415
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 6488740
5-methyl-N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39071576
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23410081) is 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12.
What is the InChIKey of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZFCWNWMYDATYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-5-3-2-4-9(10)17/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 422.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23410081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).