2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid

C17H13N3O5S — CID 168550157

IUPAC2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C17H13N3O5S/c1-25-17(21)15-14(19)11(8-18)9-20(15)13-7-6-10-4-2-3-5-12(10)16(13)26(22,23)24/h2-7,9H,19H2,1H3,(H,22,23,24)
InChIKeySBZGHMKSLLKAIC-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.12
Rot. Bonds3

About 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid

2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid (PubChem CID 168550157) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
PubChem CID168550157
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C17H13N3O5S/c1-25-17(21)15-14(19)11(8-18)9-20(15)13-7-6-10-4-2-3-5-12(10)16(13)26(22,23)24/h2-7,9H,19H2,1H3,(H,22,23,24)
InChIKeySBZGHMKSLLKAIC-UHFFFAOYSA-N
XLogP2.12
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
CID 168547352
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid (CID 168550157) is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid?
The InChIKey is SBZGHMKSLLKAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-25-17(21)15-14(19)11(8-18)9-20(15)13-7-6-10-4-2-3-5-12(10)16(13)26(22,23)24/h2-7,9H,19H2,1H3,(H,22,23,24).
What are the key properties of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid?
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid has a molecular weight of 371.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 168550157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).