CID 168782558

C18H25N3O7PS2Tl- — CID 168782558

IUPAC—
SMILESCCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)C3(CO[SH-]#P)COC3)CC1)C2=O.[Tl]
InChIInChI=1S/C18H25N3O7PS2.Tl/c1-3-27-16(23)13-12-4-7-21(15(22)14(12)20(2)19-13)8-17(5-6-17)31(24,25)18(9-26-10-18)11-28-30-29;/h30H,3-11H2,1-2H3;/q-1;
InChIKeyRRDYVMXDUSUGDX-UHFFFAOYSA-N
MW694.90 g/mol
LogP0.00
Rot. Bonds8

About CID 168782558

CID 168782558 (PubChem CID 168782558) has the molecular formula C18H25N3O7PS2Tl- and a molecular weight of 694.90 g/mol.

Molecular Properties

Compound NameCID 168782558
PubChem CID168782558
Molecular FormulaC18H25N3O7PS2Tl-
Molecular Weight694.90 g/mol
Exact Mass695.06
IUPAC Name—
SMILESCCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)C3(CO[SH-]#P)COC3)CC1)C2=O.[Tl]
InChIInChI=1S/C18H25N3O7PS2.Tl/c1-3-27-16(23)13-12-4-7-21(15(22)14(12)20(2)19-13)8-17(5-6-17)31(24,25)18(9-26-10-18)11-28-30-29;/h30H,3-11H2,1-2H3;/q-1;
InChIKeyRRDYVMXDUSUGDX-UHFFFAOYSA-N
XLogP0.00
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.90
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 160740232
ethyl 1-methyl-7-oxo-6-[[1-[1-[2-tri(propan-2-yl)silyloxyethyl]cyclopropyl]sulfonylcyclopropyl]methyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 156678581
6-[[1-(1,3-dihydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175945997
4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 158893252
ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 176799488
6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-3-[(E)-hydroxyiminomethyl]-1-methyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;(3Z)-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-N-hydroxy-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboximidoyl chloride;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbaldehyde;4-[3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 172942022
4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 158260850
6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 175770855
6-[[1-(4-amino-3-hydroxy-2,4-dimethylpentan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-cyanophenyl)-phenylmethyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175254486
1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 158755021
tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
CID 166513952
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68668519

Frequently Asked Questions

What is the IUPAC name of CID 168782558?
The IUPAC name of CID 168782558 (CID 168782558) is not available.
What is the SMILES notation for CID 168782558?
The canonical SMILES for CID 168782558 is CCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)C3(CO[SH-]#P)COC3)CC1)C2=O.[Tl].
What is the InChIKey of CID 168782558?
The InChIKey is RRDYVMXDUSUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7PS2.Tl/c1-3-27-16(23)13-12-4-7-21(15(22)14(12)20(2)19-13)8-17(5-6-17)31(24,25)18(9-26-10-18)11-28-30-29;/h30H,3-11H2,1-2H3;/q-1;.
What are the key properties of CID 168782558?
CID 168782558 has a molecular weight of 694.90 g/mol, XLogP of 0.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782558 is sourced from PubChem (CID 168782558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).