N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C24H21Cl2N3O3S2 — CID 2556927

IUPACN-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C24H21Cl2N3O3S2/c1-4-16-13(3)34-22-21(16)23(32)29(19-8-6-15(30)9-12(19)2)24(28-22)33-11-20(31)27-18-7-5-14(25)10-17(18)26/h5-10,30H,4,11H2,1-3H3,(H,27,31)
InChIKeyUWQRSXJIYSWDJF-UHFFFAOYSA-N
MW534.49 g/mol
LogP6.37
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2556927) has the molecular formula C24H21Cl2N3O3S2 and a molecular weight of 534.49 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID2556927
Molecular FormulaC24H21Cl2N3O3S2
Molecular Weight534.49 g/mol
Exact Mass533.04
IUPAC NameN-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C24H21Cl2N3O3S2/c1-4-16-13(3)34-22-21(16)23(32)29(19-8-6-15(30)9-12(19)2)24(28-22)33-11-20(31)27-18-7-5-14(25)10-17(18)26/h5-10,30H,4,11H2,1-3H3,(H,27,31)
InChIKeyUWQRSXJIYSWDJF-UHFFFAOYSA-N
XLogP6.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 2556927) is N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccc(O)cc3C)c(=O)c12.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is UWQRSXJIYSWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S2/c1-4-16-13(3)34-22-21(16)23(32)29(19-8-6-15(30)9-12(19)2)24(28-22)33-11-20(31)27-18-7-5-14(25)10-17(18)26/h5-10,30H,4,11H2,1-3H3,(H,27,31).
What are the key properties of N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 534.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2556927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).