sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate

C19H12N3NaS — CID 175118989

IUPACsodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate
SMILESCn1c([S-])c(-c2ccc(C#N)c3ccccc23)c2ncccc21.[Na+]
InChIInChI=1S/C19H13N3S.Na/c1-22-16-7-4-10-21-18(16)17(19(22)23)15-9-8-12(11-20)13-5-2-3-6-14(13)15;/h2-10,23H,1H3;/q;+1/p-1
InChIKeyRAJDMYNYNBRBJW-UHFFFAOYSA-M
MW337.38 g/mol
LogP1.17
Rot. Bonds1

About sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate

sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate (PubChem CID 175118989) has the molecular formula C19H12N3NaS and a molecular weight of 337.38 g/mol. Its IUPAC name is sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate.

Molecular Properties

Compound Namesodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate
PubChem CID175118989
Molecular FormulaC19H12N3NaS
Molecular Weight337.38 g/mol
Exact Mass337.06
IUPAC Namesodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate
SMILESCn1c([S-])c(-c2ccc(C#N)c3ccccc23)c2ncccc21.[Na+]
InChIInChI=1S/C19H13N3S.Na/c1-22-16-7-4-10-21-18(16)17(19(22)23)15-9-8-12(11-20)13-5-2-3-6-14(13)15;/h2-10,23H,1H3;/q;+1/p-1
InChIKeyRAJDMYNYNBRBJW-UHFFFAOYSA-M
XLogP1.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyl-2-sulfanylpyrrolo[2,3-c]pyridin-3-yl)naphthalene-1-carbonitrile
CID 175119270
2-(1-methylindol-3-yl)pyridine-3-carbonitrile
CID 11218536
8-chloroquinoline-5-carbonitrile
CID 119084135
sodium 4-cyanonaphthalene-1-thiolate
CID 118952468
7-methyl-5-(2-methylphenyl)-8-oxo-1,7-naphthyridine-6-carbonitrile
CID 23364045
ethane;5-methylquinoline-8-carbonitrile
CID 143801649
4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile
CID 167057024
4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile
CID 167057181
4-(3-sulfanylpyrrolo[2,3-b]pyridin-1-yl)naphthalene-1-carbonitrile
CID 175121372
5-ethylquinoline-8-carbonitrile
CID 146709556
4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile
CID 167057061
7-methyl-5-(3-methylphenyl)-8-oxo-1,7-naphthyridine-6-carbonitrile
CID 23364108

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate?
The IUPAC name of sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate (CID 175118989) is sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate.
What is the SMILES notation for sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate?
The canonical SMILES for sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate is Cn1c([S-])c(-c2ccc(C#N)c3ccccc23)c2ncccc21.[Na+].
What is the InChIKey of sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate?
The InChIKey is RAJDMYNYNBRBJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13N3S.Na/c1-22-16-7-4-10-21-18(16)17(19(22)23)15-9-8-12(11-20)13-5-2-3-6-14(13)15;/h2-10,23H,1H3;/q;+1/p-1.
What are the key properties of sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate?
sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate has a molecular weight of 337.38 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate is sourced from PubChem (CID 175118989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).