N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

C34H31FN2O7S — CID 90061874

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)cc2OC)cc1
InChIInChI=1S/C34H31FN2O7S/c1-40-23-10-7-21(8-11-23)19-43-15-16-44-29-13-9-22(17-31(29)42-3)34(39)36-18-28(38)27-12-14-30(41-2)32(37-27)25-20-45-33-24(25)5-4-6-26(33)35/h4-14,17,20H,15-16,18-19H2,1-3H3,(H,36,39)
InChIKeyMHQXHEUNKLJXPZ-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.34
Rot. Bonds14

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90061874) has the molecular formula C34H31FN2O7S and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
PubChem CID90061874
Molecular FormulaC34H31FN2O7S
Molecular Weight630.69 g/mol
Exact Mass630.18
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)cc2OC)cc1
InChIInChI=1S/C34H31FN2O7S/c1-40-23-10-7-21(8-11-23)19-43-15-16-44-29-13-9-22(17-31(29)42-3)34(39)36-18-28(38)27-12-14-30(41-2)32(37-27)25-20-45-33-24(25)5-4-6-26(33)35/h4-14,17,20H,15-16,18-19H2,1-3H3,(H,36,39)
InChIKeyMHQXHEUNKLJXPZ-UHFFFAOYSA-N
XLogP6.34
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90061874) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)cc2OC)cc1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The InChIKey is MHQXHEUNKLJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O7S/c1-40-23-10-7-21(8-11-23)19-43-15-16-44-29-13-9-22(17-31(29)42-3)34(39)36-18-28(38)27-12-14-30(41-2)32(37-27)25-20-45-33-24(25)5-4-6-26(33)35/h4-14,17,20H,15-16,18-19H2,1-3H3,(H,36,39).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 630.69 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 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]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90061874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).