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

C24H23N3O2S2 — CID 44640029

IUPACN-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-13-10-11-18(14(2)12-13)25-21(28)16(4)31-24-26-22(29)20-19(15(3)30-23(20)27-24)17-8-6-5-7-9-17/h5-12,16H,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyVZDNICBJZHXRHV-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.70
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 44640029) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID44640029
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-13-10-11-18(14(2)12-13)25-21(28)16(4)31-24-26-22(29)20-19(15(3)30-23(20)27-24)17-8-6-5-7-9-17/h5-12,16H,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyVZDNICBJZHXRHV-UHFFFAOYSA-N
XLogP5.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.70
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-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640027
propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 44639670
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
(2R)-N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135888776
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 42884734
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44641049
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552201
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
N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 44640029) is N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is VZDNICBJZHXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-13-10-11-18(14(2)12-13)25-21(28)16(4)31-24-26-22(29)20-19(15(3)30-23(20)27-24)17-8-6-5-7-9-17/h5-12,16H,1-4H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(2,4-dimethylphenyl)-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 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 44640029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).