N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C25H23N3O3S2 — CID 2080880

IUPACN-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-15-17(3)33-23-22(15)24(31)28(13-18-7-5-4-6-8-18)25(27-23)32-14-21(30)26-20-11-9-19(10-12-20)16(2)29/h4-12H,13-14H2,1-3H3,(H,26,30)
InChIKeyQFETZANZJUYZCY-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.06
Rot. Bonds7

About N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2080880) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID2080880
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC NameN-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-15-17(3)33-23-22(15)24(31)28(13-18-7-5-4-6-8-18)25(27-23)32-14-21(30)26-20-11-9-19(10-12-20)16(2)29/h4-12H,13-14H2,1-3H3,(H,26,30)
InChIKeyQFETZANZJUYZCY-UHFFFAOYSA-N
XLogP5.06
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2586546
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
N-(4-phenylmethoxyphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1132350
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1174939
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2080880) is N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is QFETZANZJUYZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-15-17(3)33-23-22(15)24(31)28(13-18-7-5-4-6-8-18)25(27-23)32-14-21(30)26-20-11-9-19(10-12-20)16(2)29/h4-12H,13-14H2,1-3H3,(H,26,30).
What are the key properties of N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 477.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2080880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).