N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide

C25H23N3O3S2 — CID 2565616

IUPACN-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-4-21(30)26-18-12-10-17(11-13-18)20(29)14-32-25-27-23-22(15(2)16(3)33-23)24(31)28(25)19-8-6-5-7-9-19/h5-13H,4,14H2,1-3H3,(H,26,30)
InChIKeyRSRAJMZLNVXBGB-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.39
Rot. Bonds7

About N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide

N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide (PubChem CID 2565616) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
PubChem CID2565616
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC NameN-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-4-21(30)26-18-12-10-17(11-13-18)20(29)14-32-25-27-23-22(15(2)16(3)33-23)24(31)28(25)19-8-6-5-7-9-19/h5-13H,4,14H2,1-3H3,(H,26,30)
InChIKeyRSRAJMZLNVXBGB-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
N-[4-[2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]phenyl]butanamide
CID 16556591
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide (CID 2565616) is N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
The InChIKey is RSRAJMZLNVXBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-4-21(30)26-18-12-10-17(11-13-18)20(29)14-32-25-27-23-22(15(2)16(3)33-23)24(31)28(25)19-8-6-5-7-9-19/h5-13H,4,14H2,1-3H3,(H,26,30).
What are the key properties of N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide?
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide has a molecular weight of 477.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide is sourced from PubChem (CID 2565616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).