N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C27H28N4O4S — CID 4226908

IUPACN,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H28N4O4S/c1-5-29(6-2)25(34)23-18(4)22-24(33)31(20-13-8-7-9-14-20)27(35)30(26(22)36-23)16-21(32)28-19-12-10-11-17(3)15-19/h7-15H,5-6,16H2,1-4H3,(H,28,32)
InChIKeyKCEWACZRDASVJO-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.95
Rot. Bonds7

About N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide

N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4226908) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4226908
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H28N4O4S/c1-5-29(6-2)25(34)23-18(4)22-24(33)31(20-13-8-7-9-14-20)27(35)30(26(22)36-23)16-21(32)28-19-12-10-11-17(3)15-19/h7-15H,5-6,16H2,1-4H3,(H,28,32)
InChIKeyKCEWACZRDASVJO-UHFFFAOYSA-N
XLogP3.95
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 5075004
3-benzyl-N,N,5-trimethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075005
methyl 5-methyl-2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589951
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589950
3-(3,4-dimethylphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5063398
N,N-diethyl-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4219762
1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3414030
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22428494
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194131
3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46370664
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5014059

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 4226908) is N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1cccc(C)c1.
What is the InChIKey of N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KCEWACZRDASVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-5-29(6-2)25(34)23-18(4)22-24(33)31(20-13-8-7-9-14-20)27(35)30(26(22)36-23)16-21(32)28-19-12-10-11-17(3)15-19/h7-15H,5-6,16H2,1-4H3,(H,28,32).
What are the key properties of N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4226908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).