2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide

C62H63Cl2F25FeIN9O13S5 — CID 167702696

IUPAC2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide
SMILESCc1nc2ccc(S(F)(F)(F)(F)F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.I.Nc1ccc(OCCCN2CCCC2)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O.O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1C(Cl)Cl.[Fe]
InChIInChI=1S/C22H24F5N3O2S.C13H20N2O.C7H4Cl2F5NO2S.C7H4F5NO4S.C7H6F5NO2S.C6H4F5NO2S.Fe.HI/c1-16-28-21-10-9-19(33(23,24,25,26)27)15-20(21)22(31)30(16)17-5-7-18(8-6-17)32-14-4-13-29-11-2-3-12-29;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;8-7(9)5-3-4(18(10,11,12,13)14)1-2-6(5)15(16)17;8-18(9,10,11,12)4-1-2-6(13(16)17)5(3-4)7(14)15;8-16(9,10,11,12)4-1-2-6(13)5(3-4)7(14)15;7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14;;/h5-10,15H,2-4,11-14H2,1H3;4-7H,1-3,8-11,14H2;1-3,7H;1-3H,(H,14,15);1-3H,13H2,(H,14,15);1-4H;;1H
InChIKeyFOPNWVJFYUZGMI-UHFFFAOYSA-N
MW2031.18 g/mol
LogP26.52
Rot. Bonds22

About 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide

2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide (PubChem CID 167702696) has the molecular formula C62H63Cl2F25FeIN9O13S5 and a molecular weight of 2031.18 g/mol. Its IUPAC name is 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide.

Molecular Properties

Compound Name2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide
PubChem CID167702696
Molecular FormulaC62H63Cl2F25FeIN9O13S5
Molecular Weight2031.18 g/mol
Exact Mass2029.05
IUPAC Name2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide
SMILESCc1nc2ccc(S(F)(F)(F)(F)F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.I.Nc1ccc(OCCCN2CCCC2)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O.O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1C(Cl)Cl.[Fe]
InChIInChI=1S/C22H24F5N3O2S.C13H20N2O.C7H4Cl2F5NO2S.C7H4F5NO4S.C7H6F5NO2S.C6H4F5NO2S.Fe.HI/c1-16-28-21-10-9-19(33(23,24,25,26)27)15-20(21)22(31)30(16)17-5-7-18(8-6-17)32-14-4-13-29-11-2-3-12-29;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;8-7(9)5-3-4(18(10,11,12,13)14)1-2-6(5)15(16)17;8-18(9,10,11,12)4-1-2-6(13(16)17)5(3-4)7(14)15;8-16(9,10,11,12)4-1-2-6(13)5(3-4)7(14)15;7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14;;/h5-10,15H,2-4,11-14H2,1H3;4-7H,1-3,8-11,14H2;1-3,7H;1-3H,(H,14,15);1-3H,13H2,(H,14,15);1-4H;;1H
InChIKeyFOPNWVJFYUZGMI-UHFFFAOYSA-N
XLogP26.52
TPSA315.89 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002031.18
LogP ≤ 526.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide?
The IUPAC name of 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide (CID 167702696) is 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide.
What is the SMILES notation for 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide?
The canonical SMILES for 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide is Cc1nc2ccc(S(F)(F)(F)(F)F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.I.Nc1ccc(OCCCN2CCCC2)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O.O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1C(Cl)Cl.[Fe].
What is the InChIKey of 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide?
The InChIKey is FOPNWVJFYUZGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O2S.C13H20N2O.C7H4Cl2F5NO2S.C7H4F5NO4S.C7H6F5NO2S.C6H4F5NO2S.Fe.HI/c1-16-28-21-10-9-19(33(23,24,25,26)27)15-20(21)22(31)30(16)17-5-7-18(8-6-17)32-14-4-13-29-11-2-3-12-29;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;8-7(9)5-3-4(18(10,11,12,13)14)1-2-6(5)15(16)17;8-18(9,10,11,12)4-1-2-6(13(16)17)5(3-4)7(14)15;8-16(9,10,11,12)4-1-2-6(13)5(3-4)7(14)15;7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14;;/h5-10,15H,2-4,11-14H2,1H3;4-7H,1-3,8-11,14H2;1-3,7H;1-3H,(H,14,15);1-3H,13H2,(H,14,15);1-4H;;1H.
What are the key properties of 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide?
2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide has a molecular weight of 2031.18 g/mol, XLogP of 26.52, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide is sourced from PubChem (CID 167702696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).