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

C33H28ClFN2O6S — CID 90043803

IUPACN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3cc(Cl)cc(-c4csc5c(F)cccc45)n3)cc2OC)cc1
InChIInChI=1S/C33H28ClFN2O6S/c1-40-23-9-6-20(7-10-23)18-42-12-13-43-30-11-8-21(14-31(30)41-2)33(39)36-17-29(38)28-16-22(34)15-27(37-28)25-19-44-32-24(25)4-3-5-26(32)35/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,36,39)
InChIKeyMCSHCPFURQCESU-UHFFFAOYSA-N
MW635.11 g/mol
LogP6.98
Rot. Bonds13

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

N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90043803) has the molecular formula C33H28ClFN2O6S and a molecular weight of 635.11 g/mol. Its IUPAC name is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
PubChem CID90043803
Molecular FormulaC33H28ClFN2O6S
Molecular Weight635.11 g/mol
Exact Mass634.13
IUPAC NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3cc(Cl)cc(-c4csc5c(F)cccc45)n3)cc2OC)cc1
InChIInChI=1S/C33H28ClFN2O6S/c1-40-23-9-6-20(7-10-23)18-42-12-13-43-30-11-8-21(14-31(30)41-2)33(39)36-17-29(38)28-16-22(34)15-27(37-28)25-19-44-32-24(25)4-3-5-26(32)35/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,36,39)
InChIKeyMCSHCPFURQCESU-UHFFFAOYSA-N
XLogP6.98
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 56.98
H-Bond Donors ≤ 51
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-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The IUPAC name of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90043803) is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.
What is the SMILES notation for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The canonical SMILES for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(=O)c3cc(Cl)cc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.
What is the InChIKey of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The InChIKey is MCSHCPFURQCESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O6S/c1-40-23-9-6-20(7-10-23)18-42-12-13-43-30-11-8-21(14-31(30)41-2)33(39)36-17-29(38)28-16-22(34)15-27(37-28)25-19-44-32-24(25)4-3-5-26(32)35/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,36,39).
What are the key properties of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 635.11 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).