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

C26H26ClN3O2S2 — CID 126120770

IUPACN-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C26H26ClN3O2S2/c1-5-8-21-17(4)23-24(34-21)29-26(30(25(23)32)18-12-11-15(2)16(3)13-18)33-14-22(31)28-20-10-7-6-9-19(20)27/h6-7,9-13H,5,8,14H2,1-4H3,(H,28,31)
InChIKeyHQEDRGHMNRIAFE-UHFFFAOYSA-N
MW512.10 g/mol
LogP6.71
Rot. Bonds7

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

N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126120770) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID126120770
Molecular FormulaC26H26ClN3O2S2
Molecular Weight512.10 g/mol
Exact Mass511.12
IUPAC NameN-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C26H26ClN3O2S2/c1-5-8-21-17(4)23-24(34-21)29-26(30(25(23)32)18-12-11-15(2)16(3)13-18)33-14-22(31)28-20-10-7-6-9-19(20)27/h6-7,9-13H,5,8,14H2,1-4H3,(H,28,31)
InChIKeyHQEDRGHMNRIAFE-UHFFFAOYSA-N
XLogP6.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-(4-bromo-2-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128841
N-(3-chloro-4-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120614
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-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128475
N-(3,4-dichlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126122894
N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122088
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610
N-(2,5-dimethylphenyl)-2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126127832

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126120770) is N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c(=O)c2c1C.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HQEDRGHMNRIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-5-8-21-17(4)23-24(34-21)29-26(30(25(23)32)18-12-11-15(2)16(3)13-18)33-14-22(31)28-20-10-7-6-9-19(20)27/h6-7,9-13H,5,8,14H2,1-4H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 512.10 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126120770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).