6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one

C23H18ClN3OS2 — CID 11994659

IUPAC6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2s1
InChIInChI=1S/C23H18ClN3OS2/c1-26(2)12-18-10-15-9-17(7-8-20(15)29-18)27-13-25-19-11-21(30-22(19)23(27)28)14-3-5-16(24)6-4-14/h3-11,13H,12H2,1-2H3
InChIKeyXJMIODNDCXPYKT-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.04
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994659) has the molecular formula C23H18ClN3OS2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994659
Molecular FormulaC23H18ClN3OS2
Molecular Weight452.00 g/mol
Exact Mass451.06
IUPAC Name6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2s1
InChIInChI=1S/C23H18ClN3OS2/c1-26(2)12-18-10-15-9-17(7-8-20(15)29-18)27-13-25-19-11-21(30-22(19)23(27)28)14-3-5-16(24)6-4-14/h3-11,13H,12H2,1-2H3
InChIKeyXJMIODNDCXPYKT-UHFFFAOYSA-N
XLogP6.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.04
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-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994659) is 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is CN(C)Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2s1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XJMIODNDCXPYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS2/c1-26(2)12-18-10-15-9-17(7-8-20(15)29-18)27-13-25-19-11-21(30-22(19)23(27)28)14-3-5-16(24)6-4-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 452.00 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-[(dimethylamino)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).