methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate

C18H17N3O3S — CID 90739734

IUPACmethyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1csc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)5-2-10-9-25-16-8-19-15(7-12(10)16)18(23)21-14-6-11-3-4-13(14)20-11/h7-9,11,13-14,20H,3-4,6H2,1H3,(H,21,23)/t11-,13+,14-/m1/s1
InChIKeyWFPQLXBKLQZRJK-KWCYVHTRSA-N
MW355.42 g/mol
LogP1.44
Rot. Bonds2

About methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate

methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate (PubChem CID 90739734) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate
PubChem CID90739734
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1csc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)5-2-10-9-25-16-8-19-15(7-12(10)16)18(23)21-14-6-11-3-4-13(14)20-11/h7-9,11,13-14,20H,3-4,6H2,1H3,(H,21,23)/t11-,13+,14-/m1/s1
InChIKeyWFPQLXBKLQZRJK-KWCYVHTRSA-N
XLogP1.44
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate with MolForge

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[di(propan-2-yl)amino]thieno[2,3-c]pyridine-5-carboxamide
CID 90763954
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(diethylamino)thieno[2,3-c]pyridine-5-carboxamide
CID 90779569
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)thieno[2,3-c]pyridine-5-carboxamide
CID 91577329
methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
CID 91092747
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-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-formylthieno[2,3-c]pyridine-5-carboxamide
CID 90995852
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonylthieno[2,3-c]pyridine-5-carboxamide
CID 91081323
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylfuro[2,3-c]pyridine-5-carboxamide;dihydrochloride
CID 162321357
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyridine-2-carboxamide
CID 23598720
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
CID 23598718
N-(1-azabicyclo[2.2.1]heptan-3-yl)-3-(3-hydroxyprop-1-ynyl)thieno[2,3-c]pyridine-5-carboxamide
CID 22389279
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenylfuro[3,2-c]pyridine-6-carboxamide
CID 91251309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate (CID 90739734) is methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate is COC(=O)C#Cc1csc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12.
What is the InChIKey of methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate?
The InChIKey is WFPQLXBKLQZRJK-KWCYVHTRSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(22)5-2-10-9-25-16-8-19-15(7-12(10)16)18(23)21-14-6-11-3-4-13(14)20-11/h7-9,11,13-14,20H,3-4,6H2,1H3,(H,21,23)/t11-,13+,14-/m1/s1.
What are the key properties of methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate?
methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate has a molecular weight of 355.42 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate is sourced from PubChem (CID 90739734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).