methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate

C18H17N3O3S — CID 22389273

IUPACmethyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2cnc(C(=O)NC3CN4CCC3C4)cc2s1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)3-2-13-6-12-8-19-14(7-16(12)25-13)18(23)20-15-10-21-5-4-11(15)9-21/h6-8,11,15H,4-5,9-10H2,1H3,(H,20,23)
InChIKeyLLOTZRSIVZEKCF-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.25
Rot. Bonds2

About methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate

methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate (PubChem CID 22389273) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate
PubChem CID22389273
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2cnc(C(=O)NC3CN4CCC3C4)cc2s1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)3-2-13-6-12-8-19-14(7-16(12)25-13)18(23)20-15-10-21-5-4-11(15)9-21/h6-8,11,15H,4-5,9-10H2,1H3,(H,20,23)
InChIKeyLLOTZRSIVZEKCF-UHFFFAOYSA-N
XLogP1.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
CID 66815162
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methylpiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10178168
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopyrrolidin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10292587
N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10178159
2-cyano-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 22047026
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
CID 91427620
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(3-hydroxyprop-1-ynyl)furo[3,2-c]pyridine-6-carboxamide
CID 20806885
N-(1-azabicyclo[2.2.1]heptan-3-yl)-3-(3-hydroxyprop-1-ynyl)thieno[2,3-c]pyridine-5-carboxamide
CID 22389279
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
CID 87925336
N-(1-azabicyclo[2.2.1]heptan-3-yl)-2-(2,2,2-trifluoroacetyl)furo[3,2-c]pyridine-6-carboxamide
CID 22389236
N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate (CID 22389273) is methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate is COC(=O)C#Cc1cc2cnc(C(=O)NC3CN4CCC3C4)cc2s1.
What is the InChIKey of methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate?
The InChIKey is LLOTZRSIVZEKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(22)3-2-13-6-12-8-19-14(7-16(12)25-13)18(23)20-15-10-21-5-4-11(15)9-21/h6-8,11,15H,4-5,9-10H2,1H3,(H,20,23).
What are the key properties of methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate?
methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate has a molecular weight of 355.42 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(1-azabicyclo[2.2.1]heptan-3-ylcarbamoyl)thieno[3,2-c]pyridin-2-yl]prop-2-ynoate is sourced from PubChem (CID 22389273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).