1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C30H28FNO6S — CID 149121262

IUPAC1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OCC3CC3)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C30H28FNO6S/c1-36-28-15-19(7-11-26(28)37-14-13-33)24(34)9-10-25(35)23-8-12-27(38-16-18-5-6-18)29(32-23)21-17-39-30-20(21)3-2-4-22(30)31/h2-4,7-8,11-12,15,17-18,33H,5-6,9-10,13-14,16H2,1H3
InChIKeyQZOJPOKPOXPMJA-UHFFFAOYSA-N
MW549.62 g/mol
LogP6.12
Rot. Bonds13

About 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 149121262) has the molecular formula C30H28FNO6S and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID149121262
Molecular FormulaC30H28FNO6S
Molecular Weight549.62 g/mol
Exact Mass549.16
IUPAC Name1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OCC3CC3)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C30H28FNO6S/c1-36-28-15-19(7-11-26(28)37-14-13-33)24(34)9-10-25(35)23-8-12-27(38-16-18-5-6-18)29(32-23)21-17-39-30-20(21)3-2-4-22(30)31/h2-4,7-8,11-12,15,17-18,33H,5-6,9-10,13-14,16H2,1H3
InChIKeyQZOJPOKPOXPMJA-UHFFFAOYSA-N
XLogP6.12
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 149121262) is 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OCC3CC3)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is QZOJPOKPOXPMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO6S/c1-36-28-15-19(7-11-26(28)37-14-13-33)24(34)9-10-25(35)23-8-12-27(38-16-18-5-6-18)29(32-23)21-17-39-30-20(21)3-2-4-22(30)31/h2-4,7-8,11-12,15,17-18,33H,5-6,9-10,13-14,16H2,1H3.
What are the key properties of 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 549.62 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 149121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).