[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate

C26H19F2NO5S — CID 91284065

IUPAC[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate
SMILESCOCc1sc(-c2cccnc2)cc1-c1ccc(OC(=O)c2c(F)cccc2F)cc1C(=O)OC
InChIInChI=1S/C26H19F2NO5S/c1-32-14-23-18(12-22(35-23)15-5-4-10-29-13-15)17-9-8-16(11-19(17)25(30)33-2)34-26(31)24-20(27)6-3-7-21(24)28/h3-13H,14H2,1-2H3
InChIKeyRNFMLUOFCRAKIX-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.91
Rot. Bonds7

About [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate

[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate (PubChem CID 91284065) has the molecular formula C26H19F2NO5S and a molecular weight of 495.50 g/mol. Its IUPAC name is [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate
PubChem CID91284065
Molecular FormulaC26H19F2NO5S
Molecular Weight495.50 g/mol
Exact Mass495.10
IUPAC Name[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate
SMILESCOCc1sc(-c2cccnc2)cc1-c1ccc(OC(=O)c2c(F)cccc2F)cc1C(=O)OC
InChIInChI=1S/C26H19F2NO5S/c1-32-14-23-18(12-22(35-23)15-5-4-10-29-13-15)17-9-8-16(11-19(17)25(30)33-2)34-26(31)24-20(27)6-3-7-21(24)28/h3-13H,14H2,1-2H3
InChIKeyRNFMLUOFCRAKIX-UHFFFAOYSA-N
XLogP5.91
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25191880
6-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202175
(E)-1-[3-Methoxy-4-(pyridin-4-ylmethoxy)-phenyl]-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 22025578
(E)-1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
CID 18171892
6,7-Dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one
CID 25058350
6,7-Dimethoxy-4-(6-methoxy-3-pyridinyl)-3-thiophen-3-ylisochromen-1-one
CID 44142525
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl thiophene-2-carboxylate
CID 44142543
7-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202193
Ethyl 6-pyridin-4-yloxy-1-benzothiophene-2-carboxylate
CID 137647400
5-Ethoxycarbonyl-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988507
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
Methyl 4-[(2-ethoxycarbonyl-3-methyl-1-benzothiophen-6-yl)oxy]pyridine-2-carboxylate
CID 137646944

Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate?
The IUPAC name of [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate (CID 91284065) is [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate?
The canonical SMILES for [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate is COCc1sc(-c2cccnc2)cc1-c1ccc(OC(=O)c2c(F)cccc2F)cc1C(=O)OC.
What is the InChIKey of [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate?
The InChIKey is RNFMLUOFCRAKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO5S/c1-32-14-23-18(12-22(35-23)15-5-4-10-29-13-15)17-9-8-16(11-19(17)25(30)33-2)34-26(31)24-20(27)6-3-7-21(24)28/h3-13H,14H2,1-2H3.
What are the key properties of [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate?
[3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate has a molecular weight of 495.50 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 91284065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).