2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide

C21H14Cl3N3O2S — CID 44639316

IUPAC2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C21H14Cl3N3O2S/c1-11(19(28)26-16-7-14(23)6-15(24)8-16)27-10-25-20-18(21(27)29)17(9-30-20)12-2-4-13(22)5-3-12/h2-11H,1H3,(H,26,28)
InChIKeyOHFJJQKHEPNTFB-UHFFFAOYSA-N
MW478.79 g/mol
LogP6.28
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide (PubChem CID 44639316) has the molecular formula C21H14Cl3N3O2S and a molecular weight of 478.79 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
PubChem CID44639316
Molecular FormulaC21H14Cl3N3O2S
Molecular Weight478.79 g/mol
Exact Mass476.99
IUPAC Name2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C21H14Cl3N3O2S/c1-11(19(28)26-16-7-14(23)6-15(24)8-16)27-10-25-20-18(21(27)29)17(9-30-20)12-2-4-13(22)5-3-12/h2-11H,1H3,(H,26,28)
InChIKeyOHFJJQKHEPNTFB-UHFFFAOYSA-N
XLogP6.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 1179478
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639371
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
N-(2,5-dichlorophenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639220
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide (CID 44639316) is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide is CC(C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide?
The InChIKey is OHFJJQKHEPNTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2S/c1-11(19(28)26-16-7-14(23)6-15(24)8-16)27-10-25-20-18(21(27)29)17(9-30-20)12-2-4-13(22)5-3-12/h2-11H,1H3,(H,26,28).
What are the key properties of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide?
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide has a molecular weight of 478.79 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide is sourced from PubChem (CID 44639316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).