5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H23ClN3OS+ — CID 31622793

IUPAC5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(CC)c1cc[n+](Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C23H22ClN3OS/c1-3-15(4-2)16-9-11-27(12-10-16)13-20-25-22(28)21-19(14-29-23(21)26-20)17-5-7-18(24)8-6-17/h5-12,14-15H,3-4,13H2,1-2H3/p+1
InChIKeyCHBFZILXKXCSQA-UHFFFAOYSA-O
MW424.98 g/mol
LogP5.54
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31622793) has the molecular formula C23H23ClN3OS+ and a molecular weight of 424.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID31622793
Molecular FormulaC23H23ClN3OS+
Molecular Weight424.98 g/mol
Exact Mass424.12
IUPAC Name5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(CC)c1cc[n+](Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C23H22ClN3OS/c1-3-15(4-2)16-9-11-27(12-10-16)13-20-25-22(28)21-19(14-29-23(21)26-20)17-5-7-18(24)8-6-17/h5-12,14-15H,3-4,13H2,1-2H3/p+1
InChIKeyCHBFZILXKXCSQA-UHFFFAOYSA-O
XLogP5.54
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride
CID 18229610
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
2-[(4-benzylpyridin-1-ium-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8859723
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxypentyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195126
2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8857409
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309625
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151610

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 31622793) is 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCC(CC)c1cc[n+](Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CHBFZILXKXCSQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClN3OS/c1-3-15(4-2)16-9-11-27(12-10-16)13-20-25-22(28)21-19(14-29-23(21)26-20)17-5-7-18(24)8-6-17/h5-12,14-15H,3-4,13H2,1-2H3/p+1.
What are the key properties of 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.98 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31622793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).