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

C30H29FN2O4S — CID 148551900

IUPAC1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1
InChIInChI=1S/C30H29FN2O4S/c1-33-15-13-20(14-16-33)37-28-12-9-19(17-29(28)36-2)26(34)10-11-27(35)25-8-4-7-24(32-25)22-18-38-30-21(22)5-3-6-23(30)31/h3-9,12,17-18,20H,10-11,13-16H2,1-2H3
InChIKeyMTHWGASZKGRPHU-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.43
Rot. Bonds9

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione (PubChem CID 148551900) has the molecular formula C30H29FN2O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione
PubChem CID148551900
Molecular FormulaC30H29FN2O4S
Molecular Weight532.64 g/mol
Exact Mass532.18
IUPAC Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1
InChIInChI=1S/C30H29FN2O4S/c1-33-15-13-20(14-16-33)37-28-12-9-19(17-29(28)36-2)26(34)10-11-27(35)25-8-4-7-24(32-25)22-18-38-30-21(22)5-3-6-23(30)31/h3-9,12,17-18,20H,10-11,13-16H2,1-2H3
InChIKeyMTHWGASZKGRPHU-UHFFFAOYSA-N
XLogP6.43
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione (CID 148551900) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1.
What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione?
The InChIKey is MTHWGASZKGRPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4S/c1-33-15-13-20(14-16-33)37-28-12-9-19(17-29(28)36-2)26(34)10-11-27(35)25-8-4-7-24(32-25)22-18-38-30-21(22)5-3-6-23(30)31/h3-9,12,17-18,20H,10-11,13-16H2,1-2H3.
What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione?
1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione has a molecular weight of 532.64 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butane-1,4-dione is sourced from PubChem (CID 148551900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).