5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H16N4O3S — CID 167847889

IUPAC5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(Cc4cn[nH]c4)[nH]c(=O)c23)cc1OC
InChIInChI=1S/C18H16N4O3S/c1-24-13-4-3-11(6-14(13)25-2)12-9-26-18-16(12)17(23)21-15(22-18)5-10-7-19-20-8-10/h3-4,6-9H,5H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyUMDQHDANFSOTQX-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.98
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167847889) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167847889
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(Cc4cn[nH]c4)[nH]c(=O)c23)cc1OC
InChIInChI=1S/C18H16N4O3S/c1-24-13-4-3-11(6-14(13)25-2)12-9-26-18-16(12)17(23)21-15(22-18)5-10-7-19-20-8-10/h3-4,6-9H,5H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyUMDQHDANFSOTQX-UHFFFAOYSA-N
XLogP2.98
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890007
2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889971
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195081
5-(3,4-dimethylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868432
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
5-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868299
5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018797
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 167847889) is 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(Cc4cn[nH]c4)[nH]c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UMDQHDANFSOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-24-13-4-3-11(6-14(13)25-2)12-9-26-18-16(12)17(23)21-15(22-18)5-10-7-19-20-8-10/h3-4,6-9H,5H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167847889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).