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

C21H14ClN3O4S — CID 2101054

IUPAC1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)c1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc32)cc1
InChIInChI=1S/C21H14ClN3O4S/c1-10(26)11-4-8-14(9-5-11)25-20-15(19(28)24-21(25)29)16(23)18(30-20)17(27)12-2-6-13(22)7-3-12/h2-9H,23H2,1H3,(H,24,28,29)
InChIKeyDUEYLRLCKYDRQC-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.41
Rot. Bonds4

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

1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 2101054) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID2101054
Molecular FormulaC21H14ClN3O4S
Molecular Weight439.88 g/mol
Exact Mass439.04
IUPAC Name1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)c1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc32)cc1
InChIInChI=1S/C21H14ClN3O4S/c1-10(26)11-4-8-14(9-5-11)25-20-15(19(28)24-21(25)29)16(23)18(30-20)17(27)12-2-6-13(22)7-3-12/h2-9H,23H2,1H3,(H,24,28,29)
InChIKeyDUEYLRLCKYDRQC-UHFFFAOYSA-N
XLogP3.41
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-Amino-6-(4-chlorobenzoyl)-1-(2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2101049
3-(4-methylphenyl)-6-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 2816855
4-Amino-5-(4-chlorobenzoyl)-2-(3-methylanilino)thiophene-3-carboxamide
CID 4660333
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 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 2101054) is 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione is CC(=O)c1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc32)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DUEYLRLCKYDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c1-10(26)11-4-8-14(9-5-11)25-20-15(19(28)24-21(25)29)16(23)18(30-20)17(27)12-2-6-13(22)7-3-12/h2-9H,23H2,1H3,(H,24,28,29).
What are the key properties of 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 439.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2101054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).