(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

C21H18ClN5O4S2 — CID 54783037

IUPAC(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)cc2)ncn1
InChIInChI=1S/C21H18ClN5O4S2/c1-31-20-12-18(23-13-24-20)27-33(29,30)16-9-7-15(8-10-16)25-21(32)26-19(28)11-6-14-4-2-3-5-17(14)22/h2-13H,1H3,(H,23,24,27)(H2,25,26,28,32)/b11-6+
InChIKeyVSSSZVDYKITNKG-IZZDOVSWSA-N
MW503.99 g/mol
LogP3.47
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 54783037) has the molecular formula C21H18ClN5O4S2 and a molecular weight of 503.99 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID54783037
Molecular FormulaC21H18ClN5O4S2
Molecular Weight503.99 g/mol
Exact Mass503.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)cc2)ncn1
InChIInChI=1S/C21H18ClN5O4S2/c1-31-20-12-18(23-13-24-20)27-33(29,30)16-9-7-15(8-10-16)25-21(32)26-19(28)11-6-14-4-2-3-5-17(14)22/h2-13H,1H3,(H,23,24,27)(H2,25,26,28,32)/b11-6+
InChIKeyVSSSZVDYKITNKG-IZZDOVSWSA-N
XLogP3.47
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6297348
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (CID 54783037) is (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)cc2)ncn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is VSSSZVDYKITNKG-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18ClN5O4S2/c1-31-20-12-18(23-13-24-20)27-33(29,30)16-9-7-15(8-10-16)25-21(32)26-19(28)11-6-14-4-2-3-5-17(14)22/h2-13H,1H3,(H,23,24,27)(H2,25,26,28,32)/b11-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 503.99 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 54783037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).