N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide

C19H18N4O5S2 — CID 3385945

IUPACN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3cccs3)cc2)nc(OC)n1
InChIInChI=1S/C19H18N4O5S2/c1-27-18-12-16(21-19(22-18)28-2)23-30(25,26)15-8-5-13(6-9-15)20-17(24)10-7-14-4-3-11-29-14/h3-12H,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyNGOCAIWRHOFUCE-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.01
Rot. Bonds8

About N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 3385945) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID3385945
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3cccs3)cc2)nc(OC)n1
InChIInChI=1S/C19H18N4O5S2/c1-27-18-12-16(21-19(22-18)28-2)23-30(25,26)15-8-5-13(6-9-15)20-17(24)10-7-14-4-3-11-29-14/h3-12H,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyNGOCAIWRHOFUCE-UHFFFAOYSA-N
XLogP3.01
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4630807
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 1072489
(E)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1144784
N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6832228
(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 161376252
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
2,6-dichloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1322982
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-methoxybenzamide
CID 3643787
(Z)-2-chloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 6301502

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide (CID 3385945) is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3cccs3)cc2)nc(OC)n1.
What is the InChIKey of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NGOCAIWRHOFUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-27-18-12-16(21-19(22-18)28-2)23-30(25,26)15-8-5-13(6-9-15)20-17(24)10-7-14-4-3-11-29-14/h3-12H,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3385945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).