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

C24H21BrClN3O2S2 — CID 126124856

IUPACN-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C24H21BrClN3O2S2/c1-3-4-19-14(2)21-22(33-19)28-24(29(23(21)31)18-11-7-16(26)8-12-18)32-13-20(30)27-17-9-5-15(25)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyNZWTXCNQACVVPN-UHFFFAOYSA-N
MW562.94 g/mol
LogP6.85
Rot. Bonds7

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

N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126124856) has the molecular formula C24H21BrClN3O2S2 and a molecular weight of 562.94 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID126124856
Molecular FormulaC24H21BrClN3O2S2
Molecular Weight562.94 g/mol
Exact Mass560.99
IUPAC NameN-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C24H21BrClN3O2S2/c1-3-4-19-14(2)21-22(33-19)28-24(29(23(21)31)18-11-7-16(26)8-12-18)32-13-20(30)27-17-9-5-15(25)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyNZWTXCNQACVVPN-UHFFFAOYSA-N
XLogP6.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
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-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 126121671
N-(3,4-dichlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126122894
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126124856) is N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is NZWTXCNQACVVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O2S2/c1-3-4-19-14(2)21-22(33-19)28-24(29(23(21)31)18-11-7-16(26)8-12-18)32-13-20(30)27-17-9-5-15(25)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,27,30).
What are the key properties of N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 562.94 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126124856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).