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

C32H26ClN3OS2 — CID 11994661

IUPAC6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C32H26ClN3OS2/c33-25-8-6-23(7-9-25)30-18-28-31(39-30)32(37)36(20-34-28)26-10-11-29-24(16-26)17-27(38-29)19-35-14-12-22(13-15-35)21-4-2-1-3-5-21/h1-11,16-18,20,22H,12-15,19H2
InChIKeyNRMDDYSFIYWXTP-UHFFFAOYSA-N
MW568.17 g/mol
LogP8.36
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994661) has the molecular formula C32H26ClN3OS2 and a molecular weight of 568.17 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994661
Molecular FormulaC32H26ClN3OS2
Molecular Weight568.17 g/mol
Exact Mass567.12
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C32H26ClN3OS2/c33-25-8-6-23(7-9-25)30-18-28-31(39-30)32(37)36(20-34-28)26-10-11-29-24(16-26)17-27(38-29)19-35-14-12-22(13-15-35)21-4-2-1-3-5-21/h1-11,16-18,20,22H,12-15,19H2
InChIKeyNRMDDYSFIYWXTP-UHFFFAOYSA-N
XLogP8.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.17
LogP ≤ 58.36
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-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994661) is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NRMDDYSFIYWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3OS2/c33-25-8-6-23(7-9-25)30-18-28-31(39-30)32(37)36(20-34-28)26-10-11-29-24(16-26)17-27(38-29)19-35-14-12-22(13-15-35)21-4-2-1-3-5-21/h1-11,16-18,20,22H,12-15,19H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 568.17 g/mol, XLogP of 8.36, 5 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-[(4-phenylpiperidin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).