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

C27H25FN2O6S — CID 90061539

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)CNC(=O)c2ccc(OCCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O6S/c1-34-17-12-21(19-15-37-26-18(19)5-3-6-20(26)28)30-22(13-17)23(32)14-29-27(33)16-7-8-24(25(11-16)35-2)36-10-4-9-31/h3,5-8,11-13,15,31H,4,9-10,14H2,1-2H3,(H,29,33)
InChIKeyZOLRLGAUZDQZNO-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.49
Rot. Bonds11

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 90061539) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
PubChem CID90061539
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)CNC(=O)c2ccc(OCCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O6S/c1-34-17-12-21(19-15-37-26-18(19)5-3-6-20(26)28)30-22(13-17)23(32)14-29-27(33)16-7-8-24(25(11-16)35-2)36-10-4-9-31/h3,5-8,11-13,15,31H,4,9-10,14H2,1-2H3,(H,29,33)
InChIKeyZOLRLGAUZDQZNO-UHFFFAOYSA-N
XLogP4.49
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (CID 90061539) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is COc1cc(C(=O)CNC(=O)c2ccc(OCCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is ZOLRLGAUZDQZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-34-17-12-21(19-15-37-26-18(19)5-3-6-20(26)28)30-22(13-17)23(32)14-29-27(33)16-7-8-24(25(11-16)35-2)36-10-4-9-31/h3,5-8,11-13,15,31H,4,9-10,14H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide has a molecular weight of 524.57 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).