2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile

C24H22N2O5S2 — CID 10624647

IUPAC2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCc1ccccc1-2
InChIInChI=1S/C24H22N2O5S2/c25-10-15-18-13-5-2-1-4-12(13)7-8-14(18)19(17-6-3-9-33-17)26(24(15)32)23-22(30)21(29)20(28)16(11-27)31-23/h1-6,9,16,20-23,27-30H,7-8,11H2/t16-,20+,21+,22-,23-/m1/s1
InChIKeySIMXXVPFGGJRMS-HWLDZIHSSA-N
MW482.58 g/mol
LogP2.56
Rot. Bonds3

About 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile

2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile (PubChem CID 10624647) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
PubChem CID10624647
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCc1ccccc1-2
InChIInChI=1S/C24H22N2O5S2/c25-10-15-18-13-5-2-1-4-12(13)7-8-14(18)19(17-6-3-9-33-17)26(24(15)32)23-22(30)21(29)20(28)16(11-27)31-23/h1-6,9,16,20-23,27-30H,7-8,11H2/t16-,20+,21+,22-,23-/m1/s1
InChIKeySIMXXVPFGGJRMS-HWLDZIHSSA-N
XLogP2.56
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile?
The IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile (CID 10624647) is 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile?
The canonical SMILES for 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile is N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCc1ccccc1-2.
What is the InChIKey of 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile?
The InChIKey is SIMXXVPFGGJRMS-HWLDZIHSSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c25-10-15-18-13-5-2-1-4-12(13)7-8-14(18)19(17-6-3-9-33-17)26(24(15)32)23-22(30)21(29)20(28)16(11-27)31-23/h1-6,9,16,20-23,27-30H,7-8,11H2/t16-,20+,21+,22-,23-/m1/s1.
What are the key properties of 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile?
2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile has a molecular weight of 482.58 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile is sourced from PubChem (CID 10624647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).