2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide

C26H27N3O3S — CID 40824576

IUPAC2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCCOc1ccc(-c2c(C)sc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1
InChIInChI=1S/C26H27N3O3S/c1-5-32-19-12-10-18(11-13-19)23-17(4)33-25-24(23)26(31)29(15-27-25)14-22(30)28-21-9-7-6-8-20(21)16(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,28,30)
InChIKeyHIYJVRUFHSMVSF-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.59
Rot. Bonds7

About 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide

2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 40824576) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID40824576
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCCOc1ccc(-c2c(C)sc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1
InChIInChI=1S/C26H27N3O3S/c1-5-32-19-12-10-18(11-13-19)23-17(4)33-25-24(23)26(31)29(15-27-25)14-22(30)28-21-9-7-6-8-20(21)16(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,28,30)
InChIKeyHIYJVRUFHSMVSF-UHFFFAOYSA-N
XLogP5.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 40825214
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 1078247
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide (CID 40824576) is 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide is CCOc1ccc(-c2c(C)sc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is HIYJVRUFHSMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-5-32-19-12-10-18(11-13-19)23-17(4)33-25-24(23)26(31)29(15-27-25)14-22(30)28-21-9-7-6-8-20(21)16(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,28,30).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide?
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 461.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 40824576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).