[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

C30H31NO4S — CID 15462162

IUPAC[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(OC)cc4)sc4cc(OC)ccc34)cc2)CC1
InChIInChI=1S/C30H31NO4S/c1-4-31-17-15-24(16-18-31)35-23-11-5-20(6-12-23)29(32)28-26-14-13-25(34-3)19-27(26)36-30(28)21-7-9-22(33-2)10-8-21/h5-14,19,24H,4,15-18H2,1-3H3
InChIKeyJFYFNECRLDGCST-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.68
Rot. Bonds8

About [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 15462162) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID15462162
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(OC)cc4)sc4cc(OC)ccc34)cc2)CC1
InChIInChI=1S/C30H31NO4S/c1-4-31-17-15-24(16-18-31)35-23-11-5-20(6-12-23)29(32)28-26-14-13-25(34-3)19-27(26)36-30(28)21-7-9-22(33-2)10-8-21/h5-14,19,24H,4,15-18H2,1-3H3
InChIKeyJFYFNECRLDGCST-UHFFFAOYSA-N
XLogP6.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (CID 15462162) is [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is CCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(OC)cc4)sc4cc(OC)ccc34)cc2)CC1.
What is the InChIKey of [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is JFYFNECRLDGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-4-31-17-15-24(16-18-31)35-23-11-5-20(6-12-23)29(32)28-26-14-13-25(34-3)19-27(26)36-30(28)21-7-9-22(33-2)10-8-21/h5-14,19,24H,4,15-18H2,1-3H3.
What are the key properties of [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 15462162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).