(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide

C30H39N3O5S2 — CID 166874184

IUPAC(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@@H](O)[C@@H](O)[C@H](O)CC)s3)ccc2c1
InChIInChI=1S/C30H39N3O5S2/c1-5-14-33(15-6-2)24-11-10-21-16-23(9-8-22(21)17-24)28-13-12-27(39-28)20(4)29(18-31)40(37,38)32-19-26(35)30(36)25(34)7-3/h8-13,16-17,25-26,30,32,34-36H,5-7,14-15,19H2,1-4H3/b29-20+/t25-,26-,30+/m1/s1
InChIKeyULMRNRPAMMHSEJ-BHPYGMMCSA-N
MW585.79 g/mol
LogP4.86
Rot. Bonds14

About (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide (PubChem CID 166874184) has the molecular formula C30H39N3O5S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide
PubChem CID166874184
Molecular FormulaC30H39N3O5S2
Molecular Weight585.79 g/mol
Exact Mass585.23
IUPAC Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@@H](O)[C@@H](O)[C@H](O)CC)s3)ccc2c1
InChIInChI=1S/C30H39N3O5S2/c1-5-14-33(15-6-2)24-11-10-21-16-23(9-8-22(21)17-24)28-13-12-27(39-28)20(4)29(18-31)40(37,38)32-19-26(35)30(36)25(34)7-3/h8-13,16-17,25-26,30,32,34-36H,5-7,14-15,19H2,1-4H3/b29-20+/t25-,26-,30+/m1/s1
InChIKeyULMRNRPAMMHSEJ-BHPYGMMCSA-N
XLogP4.86
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 54.86
H-Bond Donors ≤ 54
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-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide (CID 166874184) is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@@H](O)[C@@H](O)[C@H](O)CC)s3)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide?
The InChIKey is ULMRNRPAMMHSEJ-BHPYGMMCSA-N. The full InChI is InChI=1S/C30H39N3O5S2/c1-5-14-33(15-6-2)24-11-10-21-16-23(9-8-22(21)17-24)28-13-12-27(39-28)20(4)29(18-31)40(37,38)32-19-26(35)30(36)25(34)7-3/h8-13,16-17,25-26,30,32,34-36H,5-7,14-15,19H2,1-4H3/b29-20+/t25-,26-,30+/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide has a molecular weight of 585.79 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 166874184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).