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

C35H33FN2O8S — CID 90062180

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOCOc1c(-c2csc3c(F)cccc23)ccnc1C(=O)CNC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C35H33FN2O8S/c1-41-21-46-33-25(27-20-47-34-26(27)5-4-6-28(34)36)13-14-37-32(33)29(39)18-38-35(40)23-9-12-30(31(17-23)43-3)45-16-15-44-19-22-7-10-24(42-2)11-8-22/h4-14,17,20H,15-16,18-19,21H2,1-3H3,(H,38,40)
InChIKeyNJUGZYHTJBPGMJ-UHFFFAOYSA-N
MW660.72 g/mol
LogP6.31
Rot. Bonds16

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

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90062180) has the molecular formula C35H33FN2O8S and a molecular weight of 660.72 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
PubChem CID90062180
Molecular FormulaC35H33FN2O8S
Molecular Weight660.72 g/mol
Exact Mass660.19
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOCOc1c(-c2csc3c(F)cccc23)ccnc1C(=O)CNC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C35H33FN2O8S/c1-41-21-46-33-25(27-20-47-34-26(27)5-4-6-28(34)36)13-14-37-32(33)29(39)18-38-35(40)23-9-12-30(31(17-23)43-3)45-16-15-44-19-22-7-10-24(42-2)11-8-22/h4-14,17,20H,15-16,18-19,21H2,1-3H3,(H,38,40)
InChIKeyNJUGZYHTJBPGMJ-UHFFFAOYSA-N
XLogP6.31
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90062180) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COCOc1c(-c2csc3c(F)cccc23)ccnc1C(=O)CNC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The InChIKey is NJUGZYHTJBPGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O8S/c1-41-21-46-33-25(27-20-47-34-26(27)5-4-6-28(34)36)13-14-37-32(33)29(39)18-38-35(40)23-9-12-30(31(17-23)43-3)45-16-15-44-19-22-7-10-24(42-2)11-8-22/h4-14,17,20H,15-16,18-19,21H2,1-3H3,(H,38,40).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 660.72 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90062180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).