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

C26H23ClN4OS2 — CID 11547939

IUPAC6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2cc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3s2)CC1
InChIInChI=1S/C26H23ClN4OS2/c1-29-8-10-30(11-9-29)15-21-13-18-12-20(6-7-23(18)33-21)31-16-28-22-14-24(34-25(22)26(31)32)17-2-4-19(27)5-3-17/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyXYCZXPVVNCEPEF-UHFFFAOYSA-N
MW507.08 g/mol
LogP5.73
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11547939) has the molecular formula C26H23ClN4OS2 and a molecular weight of 507.08 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11547939
Molecular FormulaC26H23ClN4OS2
Molecular Weight507.08 g/mol
Exact Mass506.10
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2cc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3s2)CC1
InChIInChI=1S/C26H23ClN4OS2/c1-29-8-10-30(11-9-29)15-21-13-18-12-20(6-7-23(18)33-21)31-16-28-22-14-24(34-25(22)26(31)32)17-2-4-19(27)5-3-17/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyXYCZXPVVNCEPEF-UHFFFAOYSA-N
XLogP5.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 55.73
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-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11547939) is 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is CN1CCN(Cc2cc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3s2)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XYCZXPVVNCEPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS2/c1-29-8-10-30(11-9-29)15-21-13-18-12-20(6-7-23(18)33-21)31-16-28-22-14-24(34-25(22)26(31)32)17-2-4-19(27)5-3-17/h2-7,12-14,16H,8-11,15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 507.08 g/mol, XLogP of 5.73, 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-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).