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

C31H37N3O6S — CID 118401193

IUPAC(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1
InChIInChI=1S/C31H37N3O6S/c1-4-12-34(13-5-2)22-9-8-19-14-21(7-6-20(19)15-22)26-11-10-25(41-26)18(3)23(16-32)30(38)33-17-24-27(35)28(36)29(37)31(39)40-24/h6-11,14-15,24,27-29,31,35-37,39H,4-5,12-13,17H2,1-3H3,(H,33,38)/b23-18+/t24-,27-,28+,29-,31?/m1/s1
InChIKeyVXHMNGYGKHXTHK-MVZYMSTNSA-N
MW579.72 g/mol
LogP3.41
Rot. Bonds10

About (E)-2-cyano-3-[5-[6-(dipropylamino)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-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (PubChem CID 118401193) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dipropylamino)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-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
PubChem CID118401193
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1
InChIInChI=1S/C31H37N3O6S/c1-4-12-34(13-5-2)22-9-8-19-14-21(7-6-20(19)15-22)26-11-10-25(41-26)18(3)23(16-32)30(38)33-17-24-27(35)28(36)29(37)31(39)40-24/h6-11,14-15,24,27-29,31,35-37,39H,4-5,12-13,17H2,1-3H3,(H,33,38)/b23-18+/t24-,27-,28+,29-,31?/m1/s1
InChIKeyVXHMNGYGKHXTHK-MVZYMSTNSA-N
XLogP3.41
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(dipropylamino)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-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (CID 118401193) is (E)-2-cyano-3-[5-[6-(dipropylamino)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-(dipropylamino)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-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)s3)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(dipropylamino)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 VXHMNGYGKHXTHK-MVZYMSTNSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-4-12-34(13-5-2)22-9-8-19-14-21(7-6-20(19)15-22)26-11-10-25(41-26)18(3)23(16-32)30(38)33-17-24-27(35)28(36)29(37)31(39)40-24/h6-11,14-15,24,27-29,31,35-37,39H,4-5,12-13,17H2,1-3H3,(H,33,38)/b23-18+/t24-,27-,28+,29-,31?/m1/s1.
What are the key properties of (E)-2-cyano-3-[5-[6-(dipropylamino)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-(dipropylamino)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 579.72 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(dipropylamino)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 118401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).