(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide

C24H25N3O5S2 — CID 118400981

IUPAC(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C24H25N3O5S2/c25-14-23(34(30,31)26-15-21(29)16-28)13-22-5-6-24(33-22)19-2-1-18-12-20(4-3-17(18)11-19)27-7-9-32-10-8-27/h1-6,11-13,21,26,28-29H,7-10,15-16H2/b23-13+
InChIKeyZOUQWBAMDSGBDP-YDZHTSKRSA-N
MW499.61 g/mol
LogP2.54
Rot. Bonds8

About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide (PubChem CID 118400981) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide
PubChem CID118400981
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C24H25N3O5S2/c25-14-23(34(30,31)26-15-21(29)16-28)13-22-5-6-24(33-22)19-2-1-18-12-20(4-3-17(18)11-19)27-7-9-32-10-8-27/h1-6,11-13,21,26,28-29H,7-10,15-16H2/b23-13+
InChIKeyZOUQWBAMDSGBDP-YDZHTSKRSA-N
XLogP2.54
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide (CID 118400981) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide is N#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NCC(O)CO.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide?
The InChIKey is ZOUQWBAMDSGBDP-YDZHTSKRSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c25-14-23(34(30,31)26-15-21(29)16-28)13-22-5-6-24(33-22)19-2-1-18-12-20(4-3-17(18)11-19)27-7-9-32-10-8-27/h1-6,11-13,21,26,28-29H,7-10,15-16H2/b23-13+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide is sourced from PubChem (CID 118400981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).