6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18N4OS2 — CID 135947670

IUPAC6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1scnc1-c1ccccc1)CC2
InChIInChI=1S/C21H18N4OS2/c26-21-15-11-25(9-8-16(15)23-20(24-21)17-7-4-10-27-17)12-18-19(22-13-28-18)14-5-2-1-3-6-14/h1-7,10,13H,8-9,11-12H2,(H,23,24,26)
InChIKeyOJHLJLVTYNUUJC-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.18
Rot. Bonds4

About 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947670) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947670
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1scnc1-c1ccccc1)CC2
InChIInChI=1S/C21H18N4OS2/c26-21-15-11-25(9-8-16(15)23-20(24-21)17-7-4-10-27-17)12-18-19(22-13-28-18)14-5-2-1-3-6-14/h1-7,10,13H,8-9,11-12H2,(H,23,24,26)
InChIKeyOJHLJLVTYNUUJC-UHFFFAOYSA-N
XLogP4.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947659
6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942899
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861829
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917765
6-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918144
2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944003
6-[(2,3-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916685
6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943258
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945657
6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861569

Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947670) is 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccs2)nc2c1CN(Cc1scnc1-c1ccccc1)CC2.
What is the InChIKey of 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OJHLJLVTYNUUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c26-21-15-11-25(9-8-16(15)23-20(24-21)17-7-4-10-27-17)12-18-19(22-13-28-18)14-5-2-1-3-6-14/h1-7,10,13H,8-9,11-12H2,(H,23,24,26).
What are the key properties of 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 406.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).