4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile

C18H11N3S — CID 175122968

IUPAC4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2cc(S)c3cnccc32)c2ccccc12
InChIInChI=1S/C18H11N3S/c19-9-12-5-6-16(14-4-2-1-3-13(12)14)21-11-18(22)15-10-20-8-7-17(15)21/h1-8,10-11,22H
InChIKeyPUKUZHMDBFFVIW-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.34
Rot. Bonds1

About 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile

4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile (PubChem CID 175122968) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile
PubChem CID175122968
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2cc(S)c3cnccc32)c2ccccc12
InChIInChI=1S/C18H11N3S/c19-9-12-5-6-16(14-4-2-1-3-13(12)14)21-11-18(22)15-10-20-8-7-17(15)21/h1-8,10-11,22H
InChIKeyPUKUZHMDBFFVIW-UHFFFAOYSA-N
XLogP4.34
TPSA41.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile (CID 175122968) is 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile is N#Cc1ccc(-n2cc(S)c3cnccc32)c2ccccc12.
What is the InChIKey of 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile?
The InChIKey is PUKUZHMDBFFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S/c19-9-12-5-6-16(14-4-2-1-3-13(12)14)21-11-18(22)15-10-20-8-7-17(15)21/h1-8,10-11,22H.
What are the key properties of 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile?
4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 175122968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).