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

C26H27N3O3S2 — CID 60540506

IUPACN-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCCCOc1ccc(NC(=O)C(C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C26H27N3O3S2/c1-4-12-32-19-10-11-21(16(2)13-19)27-24(30)17(3)33-15-22-28-25(31)23-20(14-34-26(23)29-22)18-8-6-5-7-9-18/h5-11,13-14,17H,4,12,15H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyWSQPYNNKJPWYAO-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.01
Rot. Bonds9

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

N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 60540506) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID60540506
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCCCOc1ccc(NC(=O)C(C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C26H27N3O3S2/c1-4-12-32-19-10-11-21(16(2)13-19)27-24(30)17(3)33-15-22-28-25(31)23-20(14-34-26(23)29-22)18-8-6-5-7-9-18/h5-11,13-14,17H,4,12,15H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyWSQPYNNKJPWYAO-UHFFFAOYSA-N
XLogP6.01
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24512322
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
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2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
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(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-prop-2-enylpropanamide
CID 9399917
N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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(2R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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(2R)-N-[3-(N-methylanilino)propyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 29420305

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 60540506) is N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CCCOc1ccc(NC(=O)C(C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is WSQPYNNKJPWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-12-32-19-10-11-21(16(2)13-19)27-24(30)17(3)33-15-22-28-25(31)23-20(14-34-26(23)29-22)18-8-6-5-7-9-18/h5-11,13-14,17H,4,12,15H2,1-3H3,(H,27,30)(H,28,29,31).
What are the key properties of N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 493.65 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 60540506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).