6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol

C23H24Cl2N2O2S — CID 5165266

IUPAC6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3Cl)Oc3cc(O)c(Cl)cc32)CC(C)(C)N1
InChIInChI=1S/C23H24Cl2N2O2S/c1-4-9-30-21-26-22(2,3)13-23(27-21)12-20(14-7-5-6-8-16(14)24)29-19-11-18(28)17(25)10-15(19)23/h4-8,10-11,20,28H,1,9,12-13H2,2-3H3,(H,26,27)
InChIKeyNWMYUORTTNZFBM-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.47
Rot. Bonds3

About 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol

6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (PubChem CID 5165266) has the molecular formula C23H24Cl2N2O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
PubChem CID5165266
Molecular FormulaC23H24Cl2N2O2S
Molecular Weight463.43 g/mol
Exact Mass462.09
IUPAC Name6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3Cl)Oc3cc(O)c(Cl)cc32)CC(C)(C)N1
InChIInChI=1S/C23H24Cl2N2O2S/c1-4-9-30-21-26-22(2,3)13-23(27-21)12-20(14-7-5-6-8-16(14)24)29-19-11-18(28)17(25)10-15(19)23/h4-8,10-11,20,28H,1,9,12-13H2,2-3H3,(H,26,27)
InChIKeyNWMYUORTTNZFBM-UHFFFAOYSA-N
XLogP6.47
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The IUPAC name of 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (CID 5165266) is 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.
What is the SMILES notation for 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The canonical SMILES for 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is C=CCSC1=NC2(CC(c3ccccc3Cl)Oc3cc(O)c(Cl)cc32)CC(C)(C)N1.
What is the InChIKey of 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The InChIKey is NWMYUORTTNZFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S/c1-4-9-30-21-26-22(2,3)13-23(27-21)12-20(14-7-5-6-8-16(14)24)29-19-11-18(28)17(25)10-15(19)23/h4-8,10-11,20,28H,1,9,12-13H2,2-3H3,(H,26,27).
What are the key properties of 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol has a molecular weight of 463.43 g/mol, XLogP of 6.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is sourced from PubChem (CID 5165266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).