methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate

C16H13BN2O4S — CID 20594279

IUPACmethyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NCB=O)cc3)cncc2s1
InChIInChI=1S/C16H13BN2O4S/c1-22-16(20)14-6-12-13(7-18-8-15(12)24-14)23-11-4-2-10(3-5-11)19-9-17-21/h2-8,19H,9H2,1H3
InChIKeyWETBTCOSVOKNJD-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.29
Rot. Bonds6

About methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate

methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 20594279) has the molecular formula C16H13BN2O4S and a molecular weight of 340.17 g/mol. Its IUPAC name is methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID20594279
Molecular FormulaC16H13BN2O4S
Molecular Weight340.17 g/mol
Exact Mass340.07
IUPAC Namemethyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NCB=O)cc3)cncc2s1
InChIInChI=1S/C16H13BN2O4S/c1-22-16(20)14-6-12-13(7-18-8-15(12)24-14)23-11-4-2-10(3-5-11)19-9-17-21/h2-8,19H,9H2,1H3
InChIKeyWETBTCOSVOKNJD-UHFFFAOYSA-N
XLogP3.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methoxymethyl)phenoxy]thieno[2,3-c]pyridine-2-carboxylic acid
CID 11109843
methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 11135740
4-(4-bromophenoxy)-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
CID 18516240
4-[4-(1,1-difluoro-2-hydroxyethyl)phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 10155661
4-(2-carbamoylthieno[2,3-c]pyridin-4-yl)oxybenzenediazonium
CID 11069022
4-[4-(1,1-difluoro-2-oxopropyl)phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 20594234
4-(3-ethoxycarbonylphenoxy)thieno[2,3-c]pyridine-2-carboxylic acid
CID 11121450
methyl 4-ethenylthieno[2,3-c]pyridine-2-carboxylate
CID 58622580
actinium;4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide;methyl 4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate;methyl 4-[4-(hydroxymethyl)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 158085064
4-pyridin-3-yloxythieno[2,3-c]pyridine-2-carboxamide
CID 18516131
methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate
CID 18516199
tert-butyl N-[4-(4-methylphenoxy)thieno[2,3-c]pyridin-2-yl]carbamate
CID 143138189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate (CID 20594279) is methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Oc3ccc(NCB=O)cc3)cncc2s1.
What is the InChIKey of methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is WETBTCOSVOKNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BN2O4S/c1-22-16(20)14-6-12-13(7-18-8-15(12)24-14)23-11-4-2-10(3-5-11)19-9-17-21/h2-8,19H,9H2,1H3.
What are the key properties of methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 20594279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).