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

C26H24N4O3S — CID 3414030

IUPAC1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C26H24N4O3S/c1-4-28(5-2)24(32)22-17(3)21-23(31)30(20-13-7-6-8-14-20)26(33)29(25(21)34-22)16-19-12-10-9-11-18(19)15-27/h6-14H,4-5,16H2,1-3H3
InChIKeyWQNBZKSCLRBQSG-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.92
Rot. Bonds6

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

1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3414030) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3414030
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C26H24N4O3S/c1-4-28(5-2)24(32)22-17(3)21-23(31)30(20-13-7-6-8-14-20)26(33)29(25(21)34-22)16-19-12-10-9-11-18(19)15-27/h6-14H,4-5,16H2,1-3H3
InChIKeyWQNBZKSCLRBQSG-UHFFFAOYSA-N
XLogP3.92
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
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
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
3-(3,4-dimethylphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5063398
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
3-benzyl-1-[(2-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075007
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067847

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 3414030) is 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WQNBZKSCLRBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-4-28(5-2)24(32)22-17(3)21-23(31)30(20-13-7-6-8-14-20)26(33)29(25(21)34-22)16-19-12-10-9-11-18(19)15-27/h6-14H,4-5,16H2,1-3H3.
What are the key properties of 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3414030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).