N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H25N3O3S2 — CID 55484043

IUPACN-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C(C)=O)C(C)C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H25N3O3S2/c1-5-11-26-22(29)17-12-18(16-9-7-6-8-10-16)31-21(17)25-23(26)30-13-19(28)24-20(14(2)3)15(4)27/h5-10,12,14,20H,1,11,13H2,2-4H3,(H,24,28)
InChIKeyAKNFKTYXLSVJGI-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.13
Rot. Bonds9

About N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 55484043) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID55484043
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C(C)=O)C(C)C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H25N3O3S2/c1-5-11-26-22(29)17-12-18(16-9-7-6-8-10-16)31-21(17)25-23(26)30-13-19(28)24-20(14(2)3)15(4)27/h5-10,12,14,20H,1,11,13H2,2-4H3,(H,24,28)
InChIKeyAKNFKTYXLSVJGI-UHFFFAOYSA-N
XLogP4.13
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7558194
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16568952
2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 39530243
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7886144
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 3916809
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16537789
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 55484043) is N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(C(C)=O)C(C)C)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is AKNFKTYXLSVJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-5-11-26-22(29)17-12-18(16-9-7-6-8-10-16)31-21(17)25-23(26)30-13-19(28)24-20(14(2)3)15(4)27/h5-10,12,14,20H,1,11,13H2,2-4H3,(H,24,28).
What are the key properties of N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 455.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 55484043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).