(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol

C33H46N4O4S — CID 145041258

IUPAC(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol
SMILESCCCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)SN)n3C)ccc2c1.OCC1CC(O)CC(O)O1
InChIInChI=1S/C27H34N4S.C6H12O4/c1-5-7-8-16-31(15-6-2)24-12-11-21-17-23(10-9-22(21)18-24)26-14-13-25(30(26)4)20(3)27(19-28)32-29;7-3-5-1-4(8)2-6(9)10-5/h9-14,17-18H,5-8,15-16,29H2,1-4H3;4-9H,1-3H2/b27-20+;
InChIKeyLOCNULMUOJZWQF-PQAWYCKWSA-N
MW594.82 g/mol
LogP5.95
Rot. Bonds11

About (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol

(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol (PubChem CID 145041258) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol.

Molecular Properties

Compound Name(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol
PubChem CID145041258
Molecular FormulaC33H46N4O4S
Molecular Weight594.82 g/mol
Exact Mass594.32
IUPAC Name(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol
SMILESCCCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)SN)n3C)ccc2c1.OCC1CC(O)CC(O)O1
InChIInChI=1S/C27H34N4S.C6H12O4/c1-5-7-8-16-31(15-6-2)24-12-11-21-17-23(10-9-22(21)18-24)26-14-13-25(30(26)4)20(3)27(19-28)32-29;7-3-5-1-4(8)2-6(9)10-5/h9-14,17-18H,5-8,15-16,29H2,1-4H3;4-9H,1-3H2/b27-20+;
InChIKeyLOCNULMUOJZWQF-PQAWYCKWSA-N
XLogP5.95
TPSA127.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile
CID 118401139
(E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile
CID 144928236
2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
CID 123952217
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 122682950
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide
CID 123384197
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide
CID 118401129
(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683838
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide
CID 160561072
(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide
CID 130375191
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide
CID 153371603
(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-2-methylsulfanylprop-2-enenitrile
CID 153371579

Frequently Asked Questions

What is the IUPAC name of (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol?
The IUPAC name of (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol (CID 145041258) is (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol.
What is the SMILES notation for (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol?
The canonical SMILES for (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol is CCCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)SN)n3C)ccc2c1.OCC1CC(O)CC(O)O1.
What is the InChIKey of (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol?
The InChIKey is LOCNULMUOJZWQF-PQAWYCKWSA-N. The full InChI is InChI=1S/C27H34N4S.C6H12O4/c1-5-7-8-16-31(15-6-2)24-12-11-21-17-23(10-9-22(21)18-24)26-14-13-25(30(26)4)20(3)27(19-28)32-29;7-3-5-1-4(8)2-6(9)10-5/h9-14,17-18H,5-8,15-16,29H2,1-4H3;4-9H,1-3H2/b27-20+;.
What are the key properties of (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol?
(E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol has a molecular weight of 594.82 g/mol, XLogP of 5.95, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-aminosulfanyl-3-[1-methyl-5-[6-[pentyl(propyl)amino]naphthalen-2-yl]pyrrol-2-yl]but-2-enenitrile;6-(hydroxymethyl)oxane-2,4-diol is sourced from PubChem (CID 145041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).