methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C14H17N3O2S — CID 26761779

IUPACmethyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1Cc1cccs1
InChIInChI=1S/C14H17N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h3-5,9,12H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyZXXAFZQQRITRJA-LBPRGKRZSA-N
MW291.38 g/mol
LogP1.58
Rot. Bonds3

About methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 26761779) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID26761779
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1Cc1cccs1
InChIInChI=1S/C14H17N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h3-5,9,12H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyZXXAFZQQRITRJA-LBPRGKRZSA-N
XLogP1.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 26761779) is methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(C)c2CN1Cc1cccs1.
What is the InChIKey of methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is ZXXAFZQQRITRJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h3-5,9,12H,6-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 26761779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).