[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane

C26H39N2PS — CID 139470172

IUPAC[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane
SMILESC/C=C\C=C1\CC(C)(P)c2c(CCC3CCCC3)nc(SCCCC)nc2\C1=C\C
InChIInChI=1S/C26H39N2PS/c1-5-8-14-20-18-26(4,29)23-22(16-15-19-12-10-11-13-19)27-25(30-17-9-6-2)28-24(23)21(20)7-3/h5,7-8,14,19H,6,9-13,15-18,29H2,1-4H3/b8-5-,20-14-,21-7+
InChIKeyZHBIUZYNSZZKDH-OURMBKLTSA-N
MW442.65 g/mol
LogP7.89
Rot. Bonds8

About [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane

[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane (PubChem CID 139470172) has the molecular formula C26H39N2PS and a molecular weight of 442.65 g/mol. Its IUPAC name is [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane.

Molecular Properties

Compound Name[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane
PubChem CID139470172
Molecular FormulaC26H39N2PS
Molecular Weight442.65 g/mol
Exact Mass442.26
IUPAC Name[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane
SMILESC/C=C\C=C1\CC(C)(P)c2c(CCC3CCCC3)nc(SCCCC)nc2\C1=C\C
InChIInChI=1S/C26H39N2PS/c1-5-8-14-20-18-26(4,29)23-22(16-15-19-12-10-11-13-19)27-25(30-17-9-6-2)28-24(23)21(20)7-3/h5,7-8,14,19H,6,9-13,15-18,29H2,1-4H3/b8-5-,20-14-,21-7+
InChIKeyZHBIUZYNSZZKDH-OURMBKLTSA-N
XLogP7.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane?
The IUPAC name of [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane (CID 139470172) is [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane.
What is the SMILES notation for [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane?
The canonical SMILES for [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane is C/C=C\C=C1\CC(C)(P)c2c(CCC3CCCC3)nc(SCCCC)nc2\C1=C\C.
What is the InChIKey of [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane?
The InChIKey is ZHBIUZYNSZZKDH-OURMBKLTSA-N. The full InChI is InChI=1S/C26H39N2PS/c1-5-8-14-20-18-26(4,29)23-22(16-15-19-12-10-11-13-19)27-25(30-17-9-6-2)28-24(23)21(20)7-3/h5,7-8,14,19H,6,9-13,15-18,29H2,1-4H3/b8-5-,20-14-,21-7+.
What are the key properties of [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane?
[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane has a molecular weight of 442.65 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane is sourced from PubChem (CID 139470172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).