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

C27H29N3O8S2 — CID 118401188

IUPAC(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H29N3O8S2/c28-14-21(40(35,36)29-15-22-24(31)25(32)26(33)27(34)38-22)13-20-5-6-23(39-20)18-2-1-17-12-19(4-3-16(17)11-18)30-7-9-37-10-8-30/h1-6,11-13,22,24-27,29,31-34H,7-10,15H2/b21-13+/t22-,24-,25+,26-,27?/m1/s1
InChIKeyDBMWFXXNYTXMNW-YLYMWPCWSA-N
MW587.68 g/mol
LogP0.99
Rot. Bonds7

About (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 118401188) has the molecular formula C27H29N3O8S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
PubChem CID118401188
Molecular FormulaC27H29N3O8S2
Molecular Weight587.68 g/mol
Exact Mass587.14
IUPAC Name(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H29N3O8S2/c28-14-21(40(35,36)29-15-22-24(31)25(32)26(33)27(34)38-22)13-20-5-6-23(39-20)18-2-1-17-12-19(4-3-16(17)11-18)30-7-9-37-10-8-30/h1-6,11-13,22,24-27,29,31-34H,7-10,15H2/b21-13+/t22-,24-,25+,26-,27?/m1/s1
InChIKeyDBMWFXXNYTXMNW-YLYMWPCWSA-N
XLogP0.99
TPSA172.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 50.99
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-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 118401188) is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is N#C/C(=C\c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is DBMWFXXNYTXMNW-YLYMWPCWSA-N. The full InChI is InChI=1S/C27H29N3O8S2/c28-14-21(40(35,36)29-15-22-24(31)25(32)26(33)27(34)38-22)13-20-5-6-23(39-20)18-2-1-17-12-19(4-3-16(17)11-18)30-7-9-37-10-8-30/h1-6,11-13,22,24-27,29,31-34H,7-10,15H2/b21-13+/t22-,24-,25+,26-,27?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 587.68 g/mol, XLogP of 0.99, 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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 118401188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).