N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

C22H23N5O7S2 — CID 2947400

IUPACN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1
InChIInChI=1S/C22H23N5O7S2/c1-31-16-6-4-5-7-17(16)34-13-19(28)25-22(35)23-14-8-10-15(11-9-14)36(29,30)27-18-12-20(32-2)26-21(24-18)33-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,35)
InChIKeyRHTZYNONEZENKX-UHFFFAOYSA-N
MW533.59 g/mol
LogP2.20
Rot. Bonds10

About N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 2947400) has the molecular formula C22H23N5O7S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID2947400
Molecular FormulaC22H23N5O7S2
Molecular Weight533.59 g/mol
Exact Mass533.10
IUPAC NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1
InChIInChI=1S/C22H23N5O7S2/c1-31-16-6-4-5-7-17(16)34-13-19(28)25-22(35)23-14-8-10-15(11-9-14)36(29,30)27-18-12-20(32-2)26-21(24-18)33-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,35)
InChIKeyRHTZYNONEZENKX-UHFFFAOYSA-N
XLogP2.20
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-3,4-dimethoxybenzenesulfonamide
CID 2068297
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenoxyacetamide
CID 1116398
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788595
N-[4-(2,6-Dimethoxy-pyrimidin-4-ylsulfamoyl)-phenyl]-2-o-tolyloxy-acetamide
CID 647000
2-(2-chlorophenoxy)-N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)acetamide
CID 1014082
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 1103426
N-[4-(2,6-Dimethoxy-pyrimidin-4-ylsulfamoyl)-phenyl]-2-m-tolyloxy-acetamide
CID 1144624
N-(4-{[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-(4-ethoxyphenoxy)acetamide
CID 1193009
(2E)-3-(3,4-dimethoxyphenyl)-N-({4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}carbamothioyl)prop-2-enamide
CID 1978436
N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 2142907
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)acetamide
CID 2998330
N-[4-(2,6-Dimethyl-pyrimidin-4-ylsulfamoyl)-phenyl]-2-m-tolyloxy-acetamide
CID 2789353

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (CID 2947400) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1.
What is the InChIKey of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is RHTZYNONEZENKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O7S2/c1-31-16-6-4-5-7-17(16)34-13-19(28)25-22(35)23-14-8-10-15(11-9-14)36(29,30)27-18-12-20(32-2)26-21(24-18)33-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,35).
What are the key properties of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 533.59 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 2947400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).