[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate

C15H13N3O2S — CID 68890010

IUPAC[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
SMILESCc1cccc(Sc2c(OC(N)=O)[nH]c3cccnc23)c1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-5-10(8-9)21-13-12-11(6-3-7-17-12)18-14(13)20-15(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyVNBJIDGTZGVGDG-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.48
Rot. Bonds3

About [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate

[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate (PubChem CID 68890010) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
PubChem CID68890010
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
SMILESCc1cccc(Sc2c(OC(N)=O)[nH]c3cccnc23)c1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-5-10(8-9)21-13-12-11(6-3-7-17-12)18-14(13)20-15(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyVNBJIDGTZGVGDG-UHFFFAOYSA-N
XLogP3.48
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate (CID 68890010) is [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate is Cc1cccc(Sc2c(OC(N)=O)[nH]c3cccnc23)c1.
What is the InChIKey of [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The InChIKey is VNBJIDGTZGVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-4-2-5-10(8-9)21-13-12-11(6-3-7-17-12)18-14(13)20-15(16)19/h2-8,18H,1H3,(H2,16,19).
What are the key properties of [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate has a molecular weight of 299.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68890010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).