CID 161114330

C121H136B9BrCl18N14NaO18S10 — CID 161114330

IUPAC—
SMILESCCOC(=O)C(C)(C)Oc1ccc(S)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)cc1C.CCOC(=O)CC#N.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.Cc1cc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O.ClCCl.Clc1ccc(-c2nsc(CCBr)n2)cc1Cl.Clc1ccccc1Cl.O=c1oc(-c2ccc(Cl)c(Cl)c2)ns1.OCCc1nc(-c2ccc(Cl)c(Cl)c2)ns1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[B]B([B])B([B])B([B])[B].[H-].[H][2H].[Na+]
InChIInChI=1S/C23H24Cl2N2O3S2.C21H20Cl2N2O3S2.C13H18O3S.2C12H10Cl2N2O2S.C10H7BrCl2N2S.C10H8Cl2N2OS.C8H3Cl2NO2S.C6H4Cl2.C5H7NO2.CH2Cl2.B8.B.Na.11H2.H/c1-5-29-22(28)23(3,4)30-19-9-7-16(12-14(19)2)31-11-10-20-26-21(27-32-20)15-6-8-17(24)18(25)13-15;1-12-10-14(5-7-17(12)28-21(2,3)20(26)27)29-9-8-18-24-19(25-30-18)13-4-6-15(22)16(23)11-13;1-5-15-12(14)13(3,4)16-11-7-6-10(17)8-9(11)2;2*1-2-18-11(17)6-10-15-12(16-19-10)7-3-4-8(13)9(14)5-7;11-4-3-9-14-10(15-16-9)6-1-2-7(12)8(13)5-6;11-7-2-1-6(5-8(7)12)10-13-9(3-4-15)16-14-10;9-5-2-1-4(3-6(5)10)7-11-14-8(12)13-7;7-5-3-1-2-4-6(5)8;1-2-8-5(7)3-4-6;2-1-3;1-6(2)8(5)7(3)4;;;;;;;;;;;;;;/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10-11H,8-9H2,1-3H3,(H,26,27);6-8,17H,5H2,1-4H3;2*3-5H,2,6H2,1H3;1-2,5H,3-4H2;1-2,5,15H,3-4H2;1-3H;1-4H;2-3H2,1H3;1H2;;;;11*1H;/q;;;;;;;;;;;;;+1;;;;;;;;;;;;-1/i;;;;;;;;;;;;;;10*1+1D;1+1;
InChIKeyPLMFVNJBEYPWDT-QOIFQYKFSA-N
MW3254.65 g/mol
LogP35.35
Rot. Bonds40

About CID 161114330

CID 161114330 (PubChem CID 161114330) has the molecular formula C121H136B9BrCl18N14NaO18S10 and a molecular weight of 3254.65 g/mol.

Molecular Properties

Compound NameCID 161114330
PubChem CID161114330
Molecular FormulaC121H136B9BrCl18N14NaO18S10
Molecular Weight3254.65 g/mol
Exact Mass3244.30
IUPAC Name—
SMILESCCOC(=O)C(C)(C)Oc1ccc(S)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)cc1C.CCOC(=O)CC#N.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.Cc1cc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O.ClCCl.Clc1ccc(-c2nsc(CCBr)n2)cc1Cl.Clc1ccccc1Cl.O=c1oc(-c2ccc(Cl)c(Cl)c2)ns1.OCCc1nc(-c2ccc(Cl)c(Cl)c2)ns1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[B]B([B])B([B])B([B])[B].[H-].[H][2H].[Na+]
InChIInChI=1S/C23H24Cl2N2O3S2.C21H20Cl2N2O3S2.C13H18O3S.2C12H10Cl2N2O2S.C10H7BrCl2N2S.C10H8Cl2N2OS.C8H3Cl2NO2S.C6H4Cl2.C5H7NO2.CH2Cl2.B8.B.Na.11H2.H/c1-5-29-22(28)23(3,4)30-19-9-7-16(12-14(19)2)31-11-10-20-26-21(27-32-20)15-6-8-17(24)18(25)13-15;1-12-10-14(5-7-17(12)28-21(2,3)20(26)27)29-9-8-18-24-19(25-30-18)13-4-6-15(22)16(23)11-13;1-5-15-12(14)13(3,4)16-11-7-6-10(17)8-9(11)2;2*1-2-18-11(17)6-10-15-12(16-19-10)7-3-4-8(13)9(14)5-7;11-4-3-9-14-10(15-16-9)6-1-2-7(12)8(13)5-6;11-7-2-1-6(5-8(7)12)10-13-9(3-4-15)16-14-10;9-5-2-1-4(3-6(5)10)7-11-14-8(12)13-7;7-5-3-1-2-4-6(5)8;1-2-8-5(7)3-4-6;2-1-3;1-6(2)8(5)7(3)4;;;;;;;;;;;;;;/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10-11H,8-9H2,1-3H3,(H,26,27);6-8,17H,5H2,1-4H3;2*3-5H,2,6H2,1H3;1-2,5H,3-4H2;1-2,5,15H,3-4H2;1-3H;1-4H;2-3H2,1H3;1H2;;;;11*1H;/q;;;;;;;;;;;;;+1;;;;;;;;;;;;-1/i;;;;;;;;;;;;;;10*1+1D;1+1;
InChIKeyPLMFVNJBEYPWDT-QOIFQYKFSA-N
XLogP35.35
TPSA438.29 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds40
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003254.65
LogP ≤ 535.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
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ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 21018923
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
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ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 21018928
2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11395878
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
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CID 22229323
2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
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ethyl 2-methyl-2-[2-methyl-4-(1-nitrosoethyl)phenoxy]propanoate
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ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 161114330?
The IUPAC name of CID 161114330 (CID 161114330) is not available.
What is the SMILES notation for CID 161114330?
The canonical SMILES for CID 161114330 is CCOC(=O)C(C)(C)Oc1ccc(S)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)cc1C.CCOC(=O)CC#N.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)ns1.Cc1cc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O.ClCCl.Clc1ccc(-c2nsc(CCBr)n2)cc1Cl.Clc1ccccc1Cl.O=c1oc(-c2ccc(Cl)c(Cl)c2)ns1.OCCc1nc(-c2ccc(Cl)c(Cl)c2)ns1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[B]B([B])B([B])B([B])[B].[H-].[H][2H].[Na+].
What is the InChIKey of CID 161114330?
The InChIKey is PLMFVNJBEYPWDT-QOIFQYKFSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3S2.C21H20Cl2N2O3S2.C13H18O3S.2C12H10Cl2N2O2S.C10H7BrCl2N2S.C10H8Cl2N2OS.C8H3Cl2NO2S.C6H4Cl2.C5H7NO2.CH2Cl2.B8.B.Na.11H2.H/c1-5-29-22(28)23(3,4)30-19-9-7-16(12-14(19)2)31-11-10-20-26-21(27-32-20)15-6-8-17(24)18(25)13-15;1-12-10-14(5-7-17(12)28-21(2,3)20(26)27)29-9-8-18-24-19(25-30-18)13-4-6-15(22)16(23)11-13;1-5-15-12(14)13(3,4)16-11-7-6-10(17)8-9(11)2;2*1-2-18-11(17)6-10-15-12(16-19-10)7-3-4-8(13)9(14)5-7;11-4-3-9-14-10(15-16-9)6-1-2-7(12)8(13)5-6;11-7-2-1-6(5-8(7)12)10-13-9(3-4-15)16-14-10;9-5-2-1-4(3-6(5)10)7-11-14-8(12)13-7;7-5-3-1-2-4-6(5)8;1-2-8-5(7)3-4-6;2-1-3;1-6(2)8(5)7(3)4;;;;;;;;;;;;;;/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10-11H,8-9H2,1-3H3,(H,26,27);6-8,17H,5H2,1-4H3;2*3-5H,2,6H2,1H3;1-2,5H,3-4H2;1-2,5,15H,3-4H2;1-3H;1-4H;2-3H2,1H3;1H2;;;;11*1H;/q;;;;;;;;;;;;;+1;;;;;;;;;;;;-1/i;;;;;;;;;;;;;;10*1+1D;1+1;.
What are the key properties of CID 161114330?
CID 161114330 has a molecular weight of 3254.65 g/mol, XLogP of 35.35, 40 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161114330 is sourced from PubChem (CID 161114330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).