methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate

C16H17N3O3S — CID 91092747

IUPACmethyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1
InChIInChI=1S/C16H17N3O3S/c1-22-16(21)14-4-8-7-17-12(6-13(8)23-14)15(20)19-11-5-9-2-3-10(11)18-9/h4,6-7,9-11,18H,2-3,5H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1
InChIKeyDPRUTKDGQMKRAB-OUAUKWLOSA-N
MW331.40 g/mol
LogP1.71
Rot. Bonds3

About methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate

methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate (PubChem CID 91092747) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
PubChem CID91092747
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1
InChIInChI=1S/C16H17N3O3S/c1-22-16(21)14-4-8-7-17-12(6-13(8)23-14)15(20)19-11-5-9-2-3-10(11)18-9/h4,6-7,9-11,18H,2-3,5H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1
InChIKeyDPRUTKDGQMKRAB-OUAUKWLOSA-N
XLogP1.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate with MolForge

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Related Compounds

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-(3-oxopiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 91171392
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonylthieno[2,3-c]pyridine-5-carboxamide
CID 91081323
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]-4-chloro-5-hydroxypyridine-2-carboxamide
CID 23598720
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenylfuro[3,2-c]pyridine-6-carboxamide
CID 91251309
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
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
CID 23598718
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide
CID 10404695
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethynylfuro[3,2-c]pyridine-6-carboxamide
CID 90717860
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
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate
CID 91544391

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate (CID 91092747) is methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate is COC(=O)c1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1.
What is the InChIKey of methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate?
The InChIKey is DPRUTKDGQMKRAB-OUAUKWLOSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-16(21)14-4-8-7-17-12(6-13(8)23-14)15(20)19-11-5-9-2-3-10(11)18-9/h4,6-7,9-11,18H,2-3,5H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1.
What are the key properties of methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate?
methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 91092747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).