2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C24H18ClF2N5O2S — CID 176510770

IUPAC2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CCC(F)(F)CC2)c(-c2csc3ccccc23)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C24H18ClF2N5O2S/c25-15-11-16(13-29-12-15)32-22(33)20(18-14-35-19-4-2-1-3-17(18)19)21(31(10-7-28)23(32)34)30-8-5-24(26,27)6-9-30/h1-4,11-14H,5-6,8-10H2
InChIKeyKPRQLJQMYAPMLK-UHFFFAOYSA-N
MW513.96 g/mol
LogP4.69
Rot. Bonds4

About 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510770) has the molecular formula C24H18ClF2N5O2S and a molecular weight of 513.96 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510770
Molecular FormulaC24H18ClF2N5O2S
Molecular Weight513.96 g/mol
Exact Mass513.08
IUPAC Name2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CCC(F)(F)CC2)c(-c2csc3ccccc23)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C24H18ClF2N5O2S/c25-15-11-16(13-29-12-15)32-22(33)20(18-14-35-19-4-2-1-3-17(18)19)21(31(10-7-28)23(32)34)30-8-5-24(26,27)6-9-30/h1-4,11-14H,5-6,8-10H2
InChIKeyKPRQLJQMYAPMLK-UHFFFAOYSA-N
XLogP4.69
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510770) is 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CCC(F)(F)CC2)c(-c2csc3ccccc23)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is KPRQLJQMYAPMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O2S/c25-15-11-16(13-29-12-15)32-22(33)20(18-14-35-19-4-2-1-3-17(18)19)21(31(10-7-28)23(32)34)30-8-5-24(26,27)6-9-30/h1-4,11-14H,5-6,8-10H2.
What are the key properties of 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 513.96 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-3-yl)-3-(5-chloro-3-pyridinyl)-6-(4,4-difluoropiperidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).