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

C18H11N3S — CID 175121372

IUPAC4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2cc(S)c3cccnc32)c2ccccc12
InChIInChI=1S/C18H11N3S/c19-10-12-7-8-16(14-5-2-1-4-13(12)14)21-11-17(22)15-6-3-9-20-18(15)21/h1-9,11,22H
InChIKeyAKXPKAOUYWMWQL-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.34
Rot. Bonds1

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

4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile (PubChem CID 175121372) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile
PubChem CID175121372
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2cc(S)c3cccnc32)c2ccccc12
InChIInChI=1S/C18H11N3S/c19-10-12-7-8-16(14-5-2-1-4-13(12)14)21-11-17(22)15-6-3-9-20-18(15)21/h1-9,11,22H
InChIKeyAKXPKAOUYWMWQL-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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Related Compounds

4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile
CID 175122968
2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 132516674
2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415845
4-[2-(pyridin-2-ylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11529980
1-cyclobutylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 67608539
1-naphthalen-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 71426832
sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate
CID 175118989
8-chloroquinoline-5-carbonitrile
CID 119084135
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
4-(1-methyl-2-sulfanylpyrrolo[2,3-c]pyridin-3-yl)naphthalene-1-carbonitrile
CID 175119270
2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile
CID 79876422
methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
CID 162669727

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile (CID 175121372) is 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile is N#Cc1ccc(-n2cc(S)c3cccnc32)c2ccccc12.
What is the InChIKey of 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile?
The InChIKey is AKXPKAOUYWMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S/c19-10-12-7-8-16(14-5-2-1-4-13(12)14)21-11-17(22)15-6-3-9-20-18(15)21/h1-9,11,22H.
What are the key properties of 4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile?
4-(3-sulfanylpyrrolo[2,3-b]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[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 175121372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).