6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one

C27H28ClN3O2S — CID 24786073

IUPAC6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1
InChIInChI=1S/C27H28ClN3O2S/c1-18(2)30-12-10-22(11-13-30)33-23-5-3-4-19(14-23)16-31-17-29-24-15-25(34-26(24)27(31)32)20-6-8-21(28)9-7-20/h3-9,14-15,17-18,22H,10-13,16H2,1-2H3
InChIKeyAJYUNRBVJFIGLS-UHFFFAOYSA-N
MW494.06 g/mol
LogP6.08
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 24786073) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID24786073
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1
InChIInChI=1S/C27H28ClN3O2S/c1-18(2)30-12-10-22(11-13-30)33-23-5-3-4-19(14-23)16-31-17-29-24-15-25(34-26(24)27(31)32)20-6-8-21(28)9-7-20/h3-9,14-15,17-18,22H,10-13,16H2,1-2H3
InChIKeyAJYUNRBVJFIGLS-UHFFFAOYSA-N
XLogP6.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
CID 68712260
6-(4-chlorophenyl)-3-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786069
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 59239852
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8626048
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 17403488
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide
CID 59239829
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7803606
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 55602752
3-(2-phenoxyethyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 51111918
2-[[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8626032
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylacetamide
CID 11949664

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 24786073) is 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one is CC(C)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AJYUNRBVJFIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-18(2)30-12-10-22(11-13-30)33-23-5-3-4-19(14-23)16-31-17-29-24-15-25(34-26(24)27(31)32)20-6-8-21(28)9-7-20/h3-9,14-15,17-18,22H,10-13,16H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 494.06 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24786073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).