(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide

C31H36N4O7S — CID 118401105

IUPAC(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
InChIInChI=1S/C31H36N4O7S/c1-18(23(16-32)30(39)34-17-24-27(36)28(37)29(38)31(40)42-24)25-6-7-26(43-25)21-3-2-20-15-22(5-4-19(20)14-21)33-8-9-35-10-12-41-13-11-35/h2-7,14-15,24,27-29,31,33,36-38,40H,8-13,17H2,1H3,(H,34,39)/b23-18+/t24-,27-,28+,29-,31?/m1/s1
InChIKeyHSBDFORGGPXWAM-MVZYMSTNSA-N
MW608.72 g/mol
LogP1.53
Rot. Bonds9

About (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide

(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (PubChem CID 118401105) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
PubChem CID118401105
Molecular FormulaC31H36N4O7S
Molecular Weight608.72 g/mol
Exact Mass608.23
IUPAC Name(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
InChIInChI=1S/C31H36N4O7S/c1-18(23(16-32)30(39)34-17-24-27(36)28(37)29(38)31(40)42-24)25-6-7-26(43-25)21-3-2-20-15-22(5-4-19(20)14-21)33-8-9-35-10-12-41-13-11-35/h2-7,14-15,24,27-29,31,33,36-38,40H,8-13,17H2,1H3,(H,34,39)/b23-18+/t24-,27-,28+,29-,31?/m1/s1
InChIKeyHSBDFORGGPXWAM-MVZYMSTNSA-N
XLogP1.53
TPSA167.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (CID 118401105) is (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide is C/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The InChIKey is HSBDFORGGPXWAM-MVZYMSTNSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-18(23(16-32)30(39)34-17-24-27(36)28(37)29(38)31(40)42-24)25-6-7-26(43-25)21-3-2-20-15-22(5-4-19(20)14-21)33-8-9-35-10-12-41-13-11-35/h2-7,14-15,24,27-29,31,33,36-38,40H,8-13,17H2,1H3,(H,34,39)/b23-18+/t24-,27-,28+,29-,31?/m1/s1.
What are the key properties of (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide has a molecular weight of 608.72 g/mol, XLogP of 1.53, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 118401105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).