3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

C24H22N2O3S — CID 23408966

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C(=O)Cn2cnc3scc(-c4ccc(C(C)C)cc4)c3c2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-15(2)16-7-9-17(10-8-16)20-13-30-23-22(20)24(28)26(14-25-23)12-21(27)18-5-4-6-19(11-18)29-3/h4-11,13-15H,12H2,1-3H3
InChIKeyYVLKEDBFEXMCIT-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.14
Rot. Bonds6

About 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 23408966) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID23408966
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C(=O)Cn2cnc3scc(-c4ccc(C(C)C)cc4)c3c2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-15(2)16-7-9-17(10-8-16)20-13-30-23-22(20)24(28)26(14-25-23)12-21(27)18-5-4-6-19(11-18)29-3/h4-11,13-15H,12H2,1-3H3
InChIKeyYVLKEDBFEXMCIT-UHFFFAOYSA-N
XLogP5.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740
N-(2-methoxyphenyl)-2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40865526
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-(3,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 23408950
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408547
methyl 2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 1404457
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 23408966) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is COc1cccc(C(=O)Cn2cnc3scc(-c4ccc(C(C)C)cc4)c3c2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YVLKEDBFEXMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15(2)16-7-9-17(10-8-16)20-13-30-23-22(20)24(28)26(14-25-23)12-21(27)18-5-4-6-19(11-18)29-3/h4-11,13-15H,12H2,1-3H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23408966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).