1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione

C27H25FN2O5S — CID 148557193

IUPAC1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O5S/c1-33-17-13-21(19-15-36-27-18(19)4-3-5-20(27)28)30-22(14-17)24(32)8-7-23(31)16-6-9-25(35-11-10-29)26(12-16)34-2/h3-6,9,12-15H,7-8,10-11,29H2,1-2H3
InChIKeyMUHIKKKCFKXLBB-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.30
Rot. Bonds11

About 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione

1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione (PubChem CID 148557193) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione
PubChem CID148557193
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O5S/c1-33-17-13-21(19-15-36-27-18(19)4-3-5-20(27)28)30-22(14-17)24(32)8-7-23(31)16-6-9-25(35-11-10-29)26(12-16)34-2/h3-6,9,12-15H,7-8,10-11,29H2,1-2H3
InChIKeyMUHIKKKCFKXLBB-UHFFFAOYSA-N
XLogP5.30
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione (CID 148557193) is 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione?
The InChIKey is MUHIKKKCFKXLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-33-17-13-21(19-15-36-27-18(19)4-3-5-20(27)28)30-22(14-17)24(32)8-7-23(31)16-6-9-25(35-11-10-29)26(12-16)34-2/h3-6,9,12-15H,7-8,10-11,29H2,1-2H3.
What are the key properties of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione?
1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione has a molecular weight of 508.57 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 148557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).