1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C27H28ClN3O3S — CID 4661728

IUPAC1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O3S/c1-4-29(5-2)25(33)23-18(3)22-24(32)30(16-15-19-9-7-6-8-10-19)27(34)31(26(22)35-23)17-20-11-13-21(28)14-12-20/h6-14H,4-5,15-17H2,1-3H3
InChIKeyHCZFAPYOZBSJSX-UHFFFAOYSA-N
MW510.06 g/mol
LogP4.96
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4661728) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4661728
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O3S/c1-4-29(5-2)25(33)23-18(3)22-24(32)30(16-15-19-9-7-6-8-10-19)27(34)31(26(22)35-23)17-20-11-13-21(28)14-12-20/h6-14H,4-5,15-17H2,1-3H3
InChIKeyHCZFAPYOZBSJSX-UHFFFAOYSA-N
XLogP4.96
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
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
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
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
1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3414030
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-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 134570047
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4661728) is 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HCZFAPYOZBSJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-4-29(5-2)25(33)23-18(3)22-24(32)30(16-15-19-9-7-6-8-10-19)27(34)31(26(22)35-23)17-20-11-13-21(28)14-12-20/h6-14H,4-5,15-17H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4661728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).