5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H14ClN3O3S — CID 2101049

IUPAC5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc21
InChIInChI=1S/C20H14ClN3O3S/c1-10-4-2-3-5-13(10)24-19-14(18(26)23-20(24)27)15(22)17(28-19)16(25)11-6-8-12(21)9-7-11/h2-9H,22H2,1H3,(H,23,26,27)
InChIKeyZVKGYTDSDHNOOR-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.52
Rot. Bonds3

About 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione

5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 2101049) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID2101049
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc21
InChIInChI=1S/C20H14ClN3O3S/c1-10-4-2-3-5-13(10)24-19-14(18(26)23-20(24)27)15(22)17(28-19)16(25)11-6-8-12(21)9-7-11/h2-9H,22H2,1H3,(H,23,26,27)
InChIKeyZVKGYTDSDHNOOR-UHFFFAOYSA-N
XLogP3.52
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2101054
5-Amino-6-benzoyl-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101058
5-Amino-6-(4-chlorobenzoyl)-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101059
5-Amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2123729
4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide
CID 4660041
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989048
1-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-ethylphenyl)-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 15989145
3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 167495682
7-acetyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16010510
4-Amino-5-(4-chlorobenzoyl)-2-(3-methylanilino)thiophene-3-carboxamide
CID 4660333
4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)amino]thiophene-3-carboxamide
CID 5059453
6-Acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methyl-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-2,4-dione
CID 15988076

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 2101049) is 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1ccccc1-n1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc21.
What is the InChIKey of 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZVKGYTDSDHNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-10-4-2-3-5-13(10)24-19-14(18(26)23-20(24)27)15(22)17(28-19)16(25)11-6-8-12(21)9-7-11/h2-9H,22H2,1H3,(H,23,26,27).
What are the key properties of 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 411.87 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2101049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).