ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

C16H16N4O2S — CID 22570393

IUPACethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ncc(Sc3cccc(C)c3)cc2[nH]1
InChIInChI=1S/C16H16N4O2S/c1-3-22-16(21)20-15-18-13-8-12(9-17-14(13)19-15)23-11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyMLOQRPFZBLQCBT-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.99
Rot. Bonds4

About ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 22570393) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
PubChem CID22570393
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ncc(Sc3cccc(C)c3)cc2[nH]1
InChIInChI=1S/C16H16N4O2S/c1-3-22-16(21)20-15-18-13-8-12(9-17-14(13)19-15)23-11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyMLOQRPFZBLQCBT-UHFFFAOYSA-N
XLogP3.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The IUPAC name of ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 22570393) is ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is CCOC(=O)Nc1nc2ncc(Sc3cccc(C)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The InChIKey is MLOQRPFZBLQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-16(21)20-15-18-13-8-12(9-17-14(13)19-15)23-11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 328.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 22570393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).