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

C25H24ClN3OS — CID 11994413

IUPAC6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CC1CCc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2C1
InChIInChI=1S/C25H24ClN3OS/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/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3
InChIKeyMLELJHRGOKUEGH-UHFFFAOYSA-N
MW450.01 g/mol
LogP5.43
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994413) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994413
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CC1CCc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2C1
InChIInChI=1S/C25H24ClN3OS/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/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3
InChIKeyMLELJHRGOKUEGH-UHFFFAOYSA-N
XLogP5.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 55.43
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]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994413) is 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is CN(C)CC1CCc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MLELJHRGOKUEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/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/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.01 g/mol, XLogP of 5.43, 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]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).