2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane

C20H23N3OS — CID 143185492

IUPAC2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane
SMILESCC.COC1=CCC=c2c(C#N)c(-c3ccc(SN)cc3)n(C)c2=C1
InChIInChI=1S/C18H17N3OS.C2H6/c1-21-17-10-13(22-2)4-3-5-15(17)16(11-19)18(21)12-6-8-14(23-20)9-7-12;1-2/h4-10H,3,20H2,1-2H3;1-2H3
InChIKeyUHCNBPXZUGHHCD-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.05
Rot. Bonds3

About 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane

2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane (PubChem CID 143185492) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane
PubChem CID143185492
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane
SMILESCC.COC1=CCC=c2c(C#N)c(-c3ccc(SN)cc3)n(C)c2=C1
InChIInChI=1S/C18H17N3OS.C2H6/c1-21-17-10-13(22-2)4-3-5-15(17)16(11-19)18(21)12-6-8-14(23-20)9-7-12;1-2/h4-10H,3,20H2,1-2H3;1-2H3
InChIKeyUHCNBPXZUGHHCD-UHFFFAOYSA-N
XLogP3.05
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane?
The IUPAC name of 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane (CID 143185492) is 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane.
What is the SMILES notation for 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane?
The canonical SMILES for 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane is CC.COC1=CCC=c2c(C#N)c(-c3ccc(SN)cc3)n(C)c2=C1.
What is the InChIKey of 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane?
The InChIKey is UHCNBPXZUGHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.C2H6/c1-21-17-10-13(22-2)4-3-5-15(17)16(11-19)18(21)12-6-8-14(23-20)9-7-12;1-2/h4-10H,3,20H2,1-2H3;1-2H3.
What are the key properties of 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane?
2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane has a molecular weight of 353.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane is sourced from PubChem (CID 143185492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).