6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

C25H22ClN3OS — CID 11994911

IUPAC6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CC1=Cc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2CC1
InChIInChI=1S/C25H22ClN3OS/c1-28(2)14-16-3-4-19-12-21(10-7-18(19)11-16)29-15-27-22-13-23(31-24(22)25(29)30)17-5-8-20(26)9-6-17/h5-13,15H,3-4,14H2,1-2H3
InChIKeyPBLFIAGNVFEMPX-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.66
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994911) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994911
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC Name6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CC1=Cc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2CC1
InChIInChI=1S/C25H22ClN3OS/c1-28(2)14-16-3-4-19-12-21(10-7-18(19)11-16)29-15-27-22-13-23(31-24(22)25(29)30)17-5-8-20(26)9-6-17/h5-13,15H,3-4,14H2,1-2H3
InChIKeyPBLFIAGNVFEMPX-UHFFFAOYSA-N
XLogP5.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.66
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-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994911) is 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is CN(C)CC1=Cc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PBLFIAGNVFEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-28(2)14-16-3-4-19-12-21(10-7-18(19)11-16)29-15-27-22-13-23(31-24(22)25(29)30)17-5-8-20(26)9-6-17/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 447.99 g/mol, XLogP of 5.66, 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-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).