2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

C49H62Cl2FN6O16PS3 — CID 173260073

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C14H13NO7S.C5H12NO4P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-11(9,10)3-2-4(6)5(7)8/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/b18-14-;;;
InChIKeyBSVIERDJOQXJOZ-UHVHQYFJSA-N
MW1208.14 g/mol
LogP6.77
Rot. Bonds18

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (PubChem CID 173260073) has the molecular formula C49H62Cl2FN6O16PS3 and a molecular weight of 1208.14 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
PubChem CID173260073
Molecular FormulaC49H62Cl2FN6O16PS3
Molecular Weight1208.14 g/mol
Exact Mass1206.25
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C14H13NO7S.C5H12NO4P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-11(9,10)3-2-4(6)5(7)8/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/b18-14-;;;
InChIKeyBSVIERDJOQXJOZ-UHVHQYFJSA-N
XLogP6.77
TPSA324.24 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.14
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (CID 173260073) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The InChIKey is BSVIERDJOQXJOZ-UHVHQYFJSA-N. The full InChI is InChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C14H13NO7S.C5H12NO4P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-11(9,10)3-2-4(6)5(7)8/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/b18-14-;;;.
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione has a molecular weight of 1208.14 g/mol, XLogP of 6.77, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 173260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).