2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H19ClN2OS — CID 28890342

IUPAC2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc(Cl)cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C23H19ClN2OS/c24-18-9-5-14(6-10-18)11-20-25-22(27)21-19(13-28-23(21)26-20)17-8-7-15-3-1-2-4-16(15)12-17/h5-10,12-13H,1-4,11H2,(H,25,26,27)
InChIKeyRZOHHQFSYNQYNL-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.77
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890342) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890342
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc(Cl)cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C23H19ClN2OS/c24-18-9-5-14(6-10-18)11-20-25-22(27)21-19(13-28-23(21)26-20)17-8-7-15-3-1-2-4-16(15)12-17/h5-10,12-13H,1-4,11H2,(H,25,26,27)
InChIKeyRZOHHQFSYNQYNL-UHFFFAOYSA-N
XLogP5.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888268
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 2076209
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
5-(4-chlorophenyl)-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2697878
N-carbamoyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2076170
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
5-(3,4-dimethylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868432

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890342) is 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccc(Cl)cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RZOHHQFSYNQYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c24-18-9-5-14(6-10-18)11-20-25-22(27)21-19(13-28-23(21)26-20)17-8-7-15-3-1-2-4-16(15)12-17/h5-10,12-13H,1-4,11H2,(H,25,26,27).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 406.94 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).