6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one

C28H30ClN3O2S — CID 90665848

IUPAC6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIInChI=1S/C28H30ClN3O2S/c1-19-6-3-4-8-23(19)27-30-24-16-25(21-9-11-22(29)12-10-21)35-26(24)28(33)32(27)18-20-7-5-13-31(17-20)14-15-34-2/h3-4,6,8-12,16,20H,5,7,13-15,17-18H2,1-2H3/t20-/m1/s1
InChIKeyAHVNWELDVAWIPM-HXUWFJFHSA-N
MW508.09 g/mol
LogP6.11
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 90665848) has the molecular formula C28H30ClN3O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID90665848
Molecular FormulaC28H30ClN3O2S
Molecular Weight508.09 g/mol
Exact Mass507.17
IUPAC Name6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIInChI=1S/C28H30ClN3O2S/c1-19-6-3-4-8-23(19)27-30-24-16-25(21-9-11-22(29)12-10-21)35-26(24)28(33)32(27)18-20-7-5-13-31(17-20)14-15-34-2/h3-4,6,8-12,16,20H,5,7,13-15,17-18H2,1-2H3/t20-/m1/s1
InChIKeyAHVNWELDVAWIPM-HXUWFJFHSA-N
XLogP6.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 90665848) is 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one is COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AHVNWELDVAWIPM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30ClN3O2S/c1-19-6-3-4-8-23(19)27-30-24-16-25(21-9-11-22(29)12-10-21)35-26(24)28(33)32(27)18-20-7-5-13-31(17-20)14-15-34-2/h3-4,6,8-12,16,20H,5,7,13-15,17-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 508.09 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 90665848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).