5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile

C26H31N3O2S — CID 123311810

IUPAC5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
SMILESCCC(/N=C/C(=S)c1cccc2c1CCC2NCCO)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H31N3O2S/c1-4-23(18-8-11-25(31-17(2)3)19(14-18)15-27)29-16-26(32)22-7-5-6-21-20(22)9-10-24(21)28-12-13-30/h5-8,11,14,16-17,23-24,28,30H,4,9-10,12-13H2,1-3H3/b29-16+
InChIKeyNMXVTPMOWFENAP-MUFRIFMGSA-N
MW449.62 g/mol
LogP4.85
Rot. Bonds10

About 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile

5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile (PubChem CID 123311810) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
PubChem CID123311810
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
SMILESCCC(/N=C/C(=S)c1cccc2c1CCC2NCCO)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H31N3O2S/c1-4-23(18-8-11-25(31-17(2)3)19(14-18)15-27)29-16-26(32)22-7-5-6-21-20(22)9-10-24(21)28-12-13-30/h5-8,11,14,16-17,23-24,28,30H,4,9-10,12-13H2,1-3H3/b29-16+
InChIKeyNMXVTPMOWFENAP-MUFRIFMGSA-N
XLogP4.85
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile (CID 123311810) is 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile is CCC(/N=C/C(=S)c1cccc2c1CCC2NCCO)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is NMXVTPMOWFENAP-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-4-23(18-8-11-25(31-17(2)3)19(14-18)15-27)29-16-26(32)22-7-5-6-21-20(22)9-10-24(21)28-12-13-30/h5-8,11,14,16-17,23-24,28,30H,4,9-10,12-13H2,1-3H3/b29-16+.
What are the key properties of 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile?
5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 449.62 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123311810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).