3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C22H17BrN4O3S — CID 40913826

IUPAC3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12
InChIInChI=1S/C22H17BrN4O3S/c1-13-18-21(31-19(13)20(29)25-14-7-3-2-4-8-14)24-12-27(22(18)30)11-17(28)26-16-10-6-5-9-15(16)23/h2-10,12H,11H2,1H3,(H,25,29)(H,26,28)
InChIKeyUXLRKIZBDWEVAR-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.42
Rot. Bonds5

About 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 40913826) has the molecular formula C22H17BrN4O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID40913826
Molecular FormulaC22H17BrN4O3S
Molecular Weight497.37 g/mol
Exact Mass496.02
IUPAC Name3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12
InChIInChI=1S/C22H17BrN4O3S/c1-13-18-21(31-19(13)20(29)25-14-7-3-2-4-8-14)24-12-27(22(18)30)11-17(28)26-16-10-6-5-9-15(16)23/h2-10,12H,11H2,1H3,(H,25,29)(H,26,28)
InChIKeyUXLRKIZBDWEVAR-UHFFFAOYSA-N
XLogP4.42
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410081
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
5-methyl-N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39071576
5-methyl-3-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40915331
3-[2-(4-anilinoanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110659850
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347
N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
3-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40913563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 40913826) is 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12.
What is the InChIKey of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UXLRKIZBDWEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-13-18-21(31-19(13)20(29)25-14-7-3-2-4-8-14)24-12-27(22(18)30)11-17(28)26-16-10-6-5-9-15(16)23/h2-10,12H,11H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 497.37 g/mol, XLogP of 4.42, 5 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-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 40913826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).