6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one

C23H20ClN3O3S — CID 11995444

IUPAC6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)C[C@@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIInChI=1S/C23H20ClN3O3S/c1-26(2)11-17-12-29-20-9-16(7-8-19(20)30-17)27-13-25-18-10-21(31-22(18)23(27)28)14-3-5-15(24)6-4-14/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyWWPGTYXGCMWETG-QGZVFWFLSA-N
MW453.95 g/mol
LogP4.47
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995444) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995444
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)C[C@@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIInChI=1S/C23H20ClN3O3S/c1-26(2)11-17-12-29-20-9-16(7-8-19(20)30-17)27-13-25-18-10-21(31-22(18)23(27)28)14-3-5-15(24)6-4-14/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyWWPGTYXGCMWETG-QGZVFWFLSA-N
XLogP4.47
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995444) is 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one is CN(C)C[C@@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WWPGTYXGCMWETG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-26(2)11-17-12-29-20-9-16(7-8-19(20)30-17)27-13-25-18-10-21(31-22(18)23(27)28)14-3-5-15(24)6-4-14/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 453.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).