(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide

C25H27N3O7S2 — CID 118401195

IUPAC(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1
InChIInChI=1S/C25H27N3O7S2/c1-28(2)17-6-5-14-9-16(4-3-15(14)10-17)21-8-7-18(36-21)11-19(12-26)37(33,34)27-13-20-22(29)23(30)24(31)25(32)35-20/h3-11,20,22-25,27,29-32H,13H2,1-2H3/b19-11+/t20-,22-,23+,24-,25?/m1/s1
InChIKeyZZAYRWHWPQYORF-QGFYKWATSA-N
MW545.64 g/mol
LogP1.22
Rot. Bonds7

About (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 118401195) has the molecular formula C25H27N3O7S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
PubChem CID118401195
Molecular FormulaC25H27N3O7S2
Molecular Weight545.64 g/mol
Exact Mass545.13
IUPAC Name(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1
InChIInChI=1S/C25H27N3O7S2/c1-28(2)17-6-5-14-9-16(4-3-15(14)10-17)21-8-7-18(36-21)11-19(12-26)37(33,34)27-13-20-22(29)23(30)24(31)25(32)35-20/h3-11,20,22-25,27,29-32H,13H2,1-2H3/b19-11+/t20-,22-,23+,24-,25?/m1/s1
InChIKeyZZAYRWHWPQYORF-QGFYKWATSA-N
XLogP1.22
TPSA163.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 118401195) is (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is CN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is ZZAYRWHWPQYORF-QGFYKWATSA-N. The full InChI is InChI=1S/C25H27N3O7S2/c1-28(2)17-6-5-14-9-16(4-3-15(14)10-17)21-8-7-18(36-21)11-19(12-26)37(33,34)27-13-20-22(29)23(30)24(31)25(32)35-20/h3-11,20,22-25,27,29-32H,13H2,1-2H3/b19-11+/t20-,22-,23+,24-,25?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 545.64 g/mol, XLogP of 1.22, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 118401195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).