(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

C28H32N4O7S2 — CID 145041353

IUPAC(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NC5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)s4)ccc3c2)CC1
InChIInChI=1S/C28H32N4O7S2/c1-31-8-10-32(11-9-31)20-5-4-17-12-19(3-2-18(17)13-20)24-7-6-21(40-24)14-22(15-29)41(37,38)30-25-27(35)26(34)23(16-33)39-28(25)36/h2-7,12-14,23,25-28,30,33-36H,8-11,16H2,1H3/b22-14+/t23-,25?,26-,27-,28?/m1/s1
InChIKeyCTXAJFSPOPFIMW-VETZBJOPSA-N
MW600.72 g/mol
LogP0.90
Rot. Bonds7

About (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (PubChem CID 145041353) has the molecular formula C28H32N4O7S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
PubChem CID145041353
Molecular FormulaC28H32N4O7S2
Molecular Weight600.72 g/mol
Exact Mass600.17
IUPAC Name(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NC5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)s4)ccc3c2)CC1
InChIInChI=1S/C28H32N4O7S2/c1-31-8-10-32(11-9-31)20-5-4-17-12-19(3-2-18(17)13-20)24-7-6-21(40-24)14-22(15-29)41(37,38)30-25-27(35)26(34)23(16-33)39-28(25)36/h2-7,12-14,23,25-28,30,33-36H,8-11,16H2,1H3/b22-14+/t23-,25?,26-,27-,28?/m1/s1
InChIKeyCTXAJFSPOPFIMW-VETZBJOPSA-N
XLogP0.90
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (CID 145041353) is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NC5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)s4)ccc3c2)CC1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The InChIKey is CTXAJFSPOPFIMW-VETZBJOPSA-N. The full InChI is InChI=1S/C28H32N4O7S2/c1-31-8-10-32(11-9-31)20-5-4-17-12-19(3-2-18(17)13-20)24-7-6-21(40-24)14-22(15-29)41(37,38)30-25-27(35)26(34)23(16-33)39-28(25)36/h2-7,12-14,23,25-28,30,33-36H,8-11,16H2,1H3/b22-14+/t23-,25?,26-,27-,28?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide has a molecular weight of 600.72 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 145041353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).