N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide

C27H25FN2O7S — CID 90044009

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCC(O)OC
InChIInChI=1S/C27H25FN2O7S/c1-34-22-10-8-19(30-25(22)17-14-38-26-16(17)5-4-6-18(26)28)20(31)12-29-27(33)15-7-9-21(23(11-15)35-2)37-13-24(32)36-3/h4-11,14,24,32H,12-13H2,1-3H3,(H,29,33)
InChIKeyWCWATZNFRHHROE-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.08
Rot. Bonds11

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide (PubChem CID 90044009) has the molecular formula C27H25FN2O7S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide
PubChem CID90044009
Molecular FormulaC27H25FN2O7S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCC(O)OC
InChIInChI=1S/C27H25FN2O7S/c1-34-22-10-8-19(30-25(22)17-14-38-26-16(17)5-4-6-18(26)28)20(31)12-29-27(33)15-7-9-21(23(11-15)35-2)37-13-24(32)36-3/h4-11,14,24,32H,12-13H2,1-3H3,(H,29,33)
InChIKeyWCWATZNFRHHROE-UHFFFAOYSA-N
XLogP4.08
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide (CID 90044009) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCC(O)OC.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide?
The InChIKey is WCWATZNFRHHROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O7S/c1-34-22-10-8-19(30-25(22)17-14-38-26-16(17)5-4-6-18(26)28)20(31)12-29-27(33)15-7-9-21(23(11-15)35-2)37-13-24(32)36-3/h4-11,14,24,32H,12-13H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide has a molecular weight of 540.57 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90044009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).