N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide

C25H21N3O3S2 — CID 16568952

IUPACN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H21N3O3S2/c1-2-13-28-24(31)19-15-20(18-11-7-4-8-12-18)33-23(19)27-25(28)32-16-22(30)26-21(29)14-17-9-5-3-6-10-17/h2-12,15H,1,13-14,16H2,(H,26,29,30)
InChIKeyIJJVSGOIKRWRIF-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.29
Rot. Bonds8

About N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide

N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide (PubChem CID 16568952) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
PubChem CID16568952
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC NameN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H21N3O3S2/c1-2-13-28-24(31)19-15-20(18-11-7-4-8-12-18)33-23(19)27-25(28)32-16-22(30)26-21(29)14-17-9-5-3-6-10-17/h2-12,15H,1,13-14,16H2,(H,26,29,30)
InChIKeyIJJVSGOIKRWRIF-UHFFFAOYSA-N
XLogP4.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.29
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
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7886144
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
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
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
(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-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
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-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide?
The IUPAC name of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide (CID 16568952) is N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide?
The canonical SMILES for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide is C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide?
The InChIKey is IJJVSGOIKRWRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-2-13-28-24(31)19-15-20(18-11-7-4-8-12-18)33-23(19)27-25(28)32-16-22(30)26-21(29)14-17-9-5-3-6-10-17/h2-12,15H,1,13-14,16H2,(H,26,29,30).
What are the key properties of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide?
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide has a molecular weight of 475.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide is sourced from PubChem (CID 16568952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).