N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C21H23BrN4O3S — CID 22330598

IUPACN-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3ccc(C)cc3Br)c(C)c2c1=O
InChIInChI=1S/C21H23BrN4O3S/c1-5-25(6-2)16(27)10-26-11-23-20-17(21(26)29)13(4)18(30-20)19(28)24-15-8-7-12(3)9-14(15)22/h7-9,11H,5-6,10H2,1-4H3,(H,24,28)
InChIKeyIIIOZWZSGYLTOH-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.96
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22330598) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22330598
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC NameN-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3ccc(C)cc3Br)c(C)c2c1=O
InChIInChI=1S/C21H23BrN4O3S/c1-5-25(6-2)16(27)10-26-11-23-20-17(21(26)29)13(4)18(30-20)19(28)24-15-8-7-12(3)9-14(15)22/h7-9,11H,5-6,10H2,1-4H3,(H,24,28)
InChIKeyIIIOZWZSGYLTOH-UHFFFAOYSA-N
XLogP3.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(diethylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330612
N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330606
3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617397
3-[2-(diethylamino)-2-oxoethyl]-N-(3-methoxypropyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330602
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40913826
3-[2-(4-anilinoanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110659850
3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22693915
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3-(4-phenoxybutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 40828678
N-(2,4-dimethylphenyl)-3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 28528044
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410081
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 22330598) is N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3ccc(C)cc3Br)c(C)c2c1=O.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IIIOZWZSGYLTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-5-25(6-2)16(27)10-26-11-23-20-17(21(26)29)13(4)18(30-20)19(28)24-15-8-7-12(3)9-14(15)22/h7-9,11H,5-6,10H2,1-4H3,(H,24,28).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22330598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).