6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

C28H26ClN3OS — CID 11994912

IUPAC6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCCC1)=C2
InChIInChI=1S/C28H26ClN3OS/c29-23-9-6-20(7-10-23)26-16-25-27(34-26)28(33)32(18-30-25)24-11-8-21-14-19(4-5-22(21)15-24)17-31-12-2-1-3-13-31/h6-11,14-16,18H,1-5,12-13,17H2
InChIKeyDMADJAYTJYCDGS-UHFFFAOYSA-N
MW488.06 g/mol
LogP6.58
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994912) has the molecular formula C28H26ClN3OS and a molecular weight of 488.06 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994912
Molecular FormulaC28H26ClN3OS
Molecular Weight488.06 g/mol
Exact Mass487.15
IUPAC Name6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCCC1)=C2
InChIInChI=1S/C28H26ClN3OS/c29-23-9-6-20(7-10-23)26-16-25-27(34-26)28(33)32(18-30-25)24-11-8-21-14-19(4-5-22(21)15-24)17-31-12-2-1-3-13-31/h6-11,14-16,18H,1-5,12-13,17H2
InChIKeyDMADJAYTJYCDGS-UHFFFAOYSA-N
XLogP6.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994912) is 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCCC1)=C2.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DMADJAYTJYCDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3OS/c29-23-9-6-20(7-10-23)26-16-25-27(34-26)28(33)32(18-30-25)24-11-8-21-14-19(4-5-22(21)15-24)17-31-12-2-1-3-13-31/h6-11,14-16,18H,1-5,12-13,17H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 488.06 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).