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

C26H26ClN3O3S — CID 3417357

IUPAC3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIInChI=1S/C26H26ClN3O3S/c1-14-11-15(2)18(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)20-10-8-7-9-19(20)27/h7-12H,13H2,1-6H3
InChIKeyPBENXEGTFRTPOM-UHFFFAOYSA-N
MW496.03 g/mol
LogP4.85
Rot. Bonds4

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

3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3417357) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3417357
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIInChI=1S/C26H26ClN3O3S/c1-14-11-15(2)18(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)20-10-8-7-9-19(20)27/h7-12H,13H2,1-6H3
InChIKeyPBENXEGTFRTPOM-UHFFFAOYSA-N
XLogP4.85
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5052647
3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 2134878
N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075011
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194133
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3323784
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
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-benzyl-1-[(2-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075007
methyl 2-[[2-[3-(3,4-dichlorophenyl)-6-(dimethylcarbamoyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 3676339

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3417357) is 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PBENXEGTFRTPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-14-11-15(2)18(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)20-10-8-7-9-19(20)27/h7-12H,13H2,1-6H3.
What are the key properties of 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3417357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).