N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide

C27H25FN2O5S — CID 90061805

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCCO
InChIInChI=1S/C27H25FN2O5S/c1-34-25-14-17(10-11-24(25)35-13-3-2-12-31)27(33)29-15-23(32)22-9-5-8-21(30-22)19-16-36-26-18(19)6-4-7-20(26)28/h4-11,14,16,31H,2-3,12-13,15H2,1H3,(H,29,33)
InChIKeyUTJVMDJIDQKXFH-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.88
Rot. Bonds11

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide (PubChem CID 90061805) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide
PubChem CID90061805
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCCO
InChIInChI=1S/C27H25FN2O5S/c1-34-25-14-17(10-11-24(25)35-13-3-2-12-31)27(33)29-15-23(32)22-9-5-8-21(30-22)19-16-36-26-18(19)6-4-7-20(26)28/h4-11,14,16,31H,2-3,12-13,15H2,1H3,(H,29,33)
InChIKeyUTJVMDJIDQKXFH-UHFFFAOYSA-N
XLogP4.88
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide (CID 90061805) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide?
The InChIKey is UTJVMDJIDQKXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-34-25-14-17(10-11-24(25)35-13-3-2-12-31)27(33)29-15-23(32)22-9-5-8-21(30-22)19-16-36-26-18(19)6-4-7-20(26)28/h4-11,14,16,31H,2-3,12-13,15H2,1H3,(H,29,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide has a molecular weight of 508.57 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(4-hydroxybutoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).