N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C24H23N3O4S — CID 1192594

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-30-19-9-8-16(12-20(19)31-2)10-11-25-21(28)13-27-15-26-23-22(24(27)29)18(14-32-23)17-6-4-3-5-7-17/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyDAYNZTISDWYMLV-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.50
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 1192594) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID1192594
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-30-19-9-8-16(12-20(19)31-2)10-11-25-21(28)13-27-15-26-23-22(24(27)29)18(14-32-23)17-6-4-3-5-7-17/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyDAYNZTISDWYMLV-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 1192594) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is DAYNZTISDWYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-30-19-9-8-16(12-20(19)31-2)10-11-25-21(28)13-27-15-26-23-22(24(27)29)18(14-32-23)17-6-4-3-5-7-17/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 1192594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).