methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate

C27H23FN2O7S — CID 90061660

IUPACmethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H23FN2O7S/c1-35-24-12-15(6-7-23(24)37-9-8-31)26(33)29-13-22(32)21-11-16(27(34)36-2)10-20(30-21)18-14-38-25-17(18)4-3-5-19(25)28/h3-7,10-12,14,31H,8-9,13H2,1-2H3,(H,29,33)
InChIKeyNIQRSDFWWOIBNS-UHFFFAOYSA-N
MW538.55 g/mol
LogP3.88
Rot. Bonds10

About methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate

methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate (PubChem CID 90061660) has the molecular formula C27H23FN2O7S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate
PubChem CID90061660
Molecular FormulaC27H23FN2O7S
Molecular Weight538.55 g/mol
Exact Mass538.12
IUPAC Namemethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H23FN2O7S/c1-35-24-12-15(6-7-23(24)37-9-8-31)26(33)29-13-22(32)21-11-16(27(34)36-2)10-20(30-21)18-14-38-25-17(18)4-3-5-19(25)28/h3-7,10-12,14,31H,8-9,13H2,1-2H3,(H,29,33)
InChIKeyNIQRSDFWWOIBNS-UHFFFAOYSA-N
XLogP3.88
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate 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 methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate (CID 90061660) is methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate is COC(=O)c1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate?
The InChIKey is NIQRSDFWWOIBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O7S/c1-35-24-12-15(6-7-23(24)37-9-8-31)26(33)29-13-22(32)21-11-16(27(34)36-2)10-20(30-21)18-14-38-25-17(18)4-3-5-19(25)28/h3-7,10-12,14,31H,8-9,13H2,1-2H3,(H,29,33).
What are the key properties of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate?
methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylate is sourced from PubChem (CID 90061660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).