[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

C30H33FN4O2S — CID 176811647

IUPAC[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2sc(C(C)C)cc12
InChIInChI=1S/C30H33FN4O2S/c1-6-25-22(8-7-19(4)33-25)23-13-20(14-28-24(23)16-27(38-28)18(2)3)30(36)35-11-9-34(10-12-35)29-26(37-5)15-21(31)17-32-29/h7-8,13-18H,6,9-12H2,1-5H3
InChIKeyKXEIDMYRYDOXTC-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.46
Rot. Bonds6

About [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 176811647) has the molecular formula C30H33FN4O2S and a molecular weight of 532.69 g/mol. Its IUPAC name is [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID176811647
Molecular FormulaC30H33FN4O2S
Molecular Weight532.69 g/mol
Exact Mass532.23
IUPAC Name[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2sc(C(C)C)cc12
InChIInChI=1S/C30H33FN4O2S/c1-6-25-22(8-7-19(4)33-25)23-13-20(14-28-24(23)16-27(38-28)18(2)3)30(36)35-11-9-34(10-12-35)29-26(37-5)15-21(31)17-32-29/h7-8,13-18H,6,9-12H2,1-5H3
InChIKeyKXEIDMYRYDOXTC-UHFFFAOYSA-N
XLogP6.46
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 176811647) is [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2sc(C(C)C)cc12.
What is the InChIKey of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is KXEIDMYRYDOXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2S/c1-6-25-22(8-7-19(4)33-25)23-13-20(14-28-24(23)16-27(38-28)18(2)3)30(36)35-11-9-34(10-12-35)29-26(37-5)15-21(31)17-32-29/h7-8,13-18H,6,9-12H2,1-5H3.
What are the key properties of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 532.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 176811647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).