N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C24H23N3O2S2 — CID 44640027

IUPACN-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-4-16-10-12-18(13-11-16)25-21(28)15(3)31-24-26-22(29)20-19(14(2)30-23(20)27-24)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyJNAOAONHVOCHDO-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.64
Rot. Bonds6

About N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 44640027) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID44640027
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-4-16-10-12-18(13-11-16)25-21(28)15(3)31-24-26-22(29)20-19(14(2)30-23(20)27-24)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyJNAOAONHVOCHDO-UHFFFAOYSA-N
XLogP5.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640029
propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 44639670
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 42884734
N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623562
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 44640027) is N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CCc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is JNAOAONHVOCHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-4-16-10-12-18(13-11-16)25-21(28)15(3)31-24-26-22(29)20-19(14(2)30-23(20)27-24)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 449.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 44640027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).