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

C21H20N4O5S3 — CID 161376252

IUPAC(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N4O5S3/c1-29-19-12-15(22-20(25-19)30-2)13-33(27,28)17-8-5-14(6-9-17)23-21(31)24-18(26)10-7-16-4-3-11-32-16/h3-12H,13H2,1-2H3,(H2,23,24,26,31)/b10-7+
InChIKeyVRCSKQHZWNJWBE-JXMROGBWSA-N
MW504.62 g/mol
LogP3.06
Rot. Bonds8

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

(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 161376252) has the molecular formula C21H20N4O5S3 and a molecular weight of 504.62 g/mol. Its IUPAC name is (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID161376252
Molecular FormulaC21H20N4O5S3
Molecular Weight504.62 g/mol
Exact Mass504.06
IUPAC Name(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N4O5S3/c1-29-19-12-15(22-20(25-19)30-2)13-33(27,28)17-8-5-14(6-9-17)23-21(31)24-18(26)10-7-16-4-3-11-32-16/h3-12H,13H2,1-2H3,(H2,23,24,26,31)/b10-7+
InChIKeyVRCSKQHZWNJWBE-JXMROGBWSA-N
XLogP3.06
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6832228
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 3385945
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4924713
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3097477
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 161376252) is (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is COc1cc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)nc(OC)n1.
What is the InChIKey of (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VRCSKQHZWNJWBE-JXMROGBWSA-N. The full InChI is InChI=1S/C21H20N4O5S3/c1-29-19-12-15(22-20(25-19)30-2)13-33(27,28)17-8-5-14(6-9-17)23-21(31)24-18(26)10-7-16-4-3-11-32-16/h3-12H,13H2,1-2H3,(H2,23,24,26,31)/b10-7+.
What are the key properties of (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 504.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 161376252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).