N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C24H20BrClFN3O2S2 — CID 126122088

IUPACN-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C24H20BrClFN3O2S2/c1-3-4-19-13(2)21-22(34-19)29-24(30(23(21)32)16-8-6-15(27)7-9-16)33-12-20(31)28-18-10-5-14(25)11-17(18)26/h5-11H,3-4,12H2,1-2H3,(H,28,31)
InChIKeyKJNLKBHQMNNPHL-UHFFFAOYSA-N
MW580.93 g/mol
LogP6.99
Rot. Bonds7

About N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126122088) has the molecular formula C24H20BrClFN3O2S2 and a molecular weight of 580.93 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID126122088
Molecular FormulaC24H20BrClFN3O2S2
Molecular Weight580.93 g/mol
Exact Mass578.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C24H20BrClFN3O2S2/c1-3-4-19-13(2)21-22(34-19)29-24(30(23(21)32)16-8-6-15(27)7-9-16)33-12-20(31)28-18-10-5-14(25)11-17(18)26/h5-11H,3-4,12H2,1-2H3,(H,28,31)
InChIKeyKJNLKBHQMNNPHL-UHFFFAOYSA-N
XLogP6.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128841
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121282
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 126121671
N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126120770
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-(3-chloro-4-fluorophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126126157
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128475

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126122088) is N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KJNLKBHQMNNPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClFN3O2S2/c1-3-4-19-13(2)21-22(34-19)29-24(30(23(21)32)16-8-6-15(27)7-9-16)33-12-20(31)28-18-10-5-14(25)11-17(18)26/h5-11H,3-4,12H2,1-2H3,(H,28,31).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 580.93 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126122088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).