[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate

C18H17N3O2S — CID 174963457

IUPAC[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
SMILESO=C(OCN(Cc1ccccn1)Cc1ccccn1)c1cccs1
InChIInChI=1S/C18H17N3O2S/c22-18(17-8-5-11-24-17)23-14-21(12-15-6-1-3-9-19-15)13-16-7-2-4-10-20-16/h1-11H,12-14H2
InChIKeyJJFCSDNQAHBRFE-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.35
Rot. Bonds7

About [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate

[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate (PubChem CID 174963457) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
PubChem CID174963457
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
SMILESO=C(OCN(Cc1ccccn1)Cc1ccccn1)c1cccs1
InChIInChI=1S/C18H17N3O2S/c22-18(17-8-5-11-24-17)23-14-21(12-15-6-1-3-9-19-15)13-16-7-2-4-10-20-16/h1-11H,12-14H2
InChIKeyJJFCSDNQAHBRFE-UHFFFAOYSA-N
XLogP3.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
CID 69258575
CID 69258575
potassium;hydride;N-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 173152580
N-propan-2-yl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61036038
aminomethyl thiophene-2-carboxylate
CID 142796710
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
4-(2-pyridin-2-ylethoxy)-1-thiophen-2-ylbutan-1-one
CID 62030031
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519391
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807

Frequently Asked Questions

What is the IUPAC name of [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate?
The IUPAC name of [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate (CID 174963457) is [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate.
What is the SMILES notation for [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate?
The canonical SMILES for [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate is O=C(OCN(Cc1ccccn1)Cc1ccccn1)c1cccs1.
What is the InChIKey of [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate?
The InChIKey is JJFCSDNQAHBRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-18(17-8-5-11-24-17)23-14-21(12-15-6-1-3-9-19-15)13-16-7-2-4-10-20-16/h1-11H,12-14H2.
What are the key properties of [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate?
[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate is sourced from PubChem (CID 174963457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).