(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium

C39H46Cl2F4N5O11PS2 — CID 173261306

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium
SMILESCC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C19H17Cl2NO4.C14H13F4N3O2S.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-10H,2-6H2,1H3;3-6,8H,7H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b16-10-;;;
InChIKeyNGTGTNUTVKPKMT-LSCKKZOKSA-M
MW1002.83 g/mol
LogP6.40
Rot. Bonds13

About (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium (PubChem CID 173261306) has the molecular formula C39H46Cl2F4N5O11PS2 and a molecular weight of 1002.83 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium
PubChem CID173261306
Molecular FormulaC39H46Cl2F4N5O11PS2
Molecular Weight1002.83 g/mol
Exact Mass1001.17
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium
SMILESCC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C19H17Cl2NO4.C14H13F4N3O2S.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-10H,2-6H2,1H3;3-6,8H,7H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b16-10-;;;
InChIKeyNGTGTNUTVKPKMT-LSCKKZOKSA-M
XLogP6.40
TPSA228.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.83
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium (CID 173261306) is (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium is CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium?
The InChIKey is NGTGTNUTVKPKMT-LSCKKZOKSA-M. The full InChI is InChI=1S/C19H17Cl2NO4.C14H13F4N3O2S.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-10H,2-6H2,1H3;3-6,8H,7H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b16-10-;;;.
What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium has a molecular weight of 1002.83 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;trimethylsulfanium is sourced from PubChem (CID 173261306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).