1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea

C21H14Cl2N6OS — CID 90329225

IUPAC1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-25-21(30)29-16-8-11(4-5-26-16)18-14(10-24)17(13-3-2-12(22)9-15(13)23)19(31-18)20-27-6-7-28-20/h2-9H,1H3,(H,27,28)(H2,25,26,29,30)
InChIKeyUVKZOHXIVKOMKB-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.80
Rot. Bonds4

About 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea

1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea (PubChem CID 90329225) has the molecular formula C21H14Cl2N6OS and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
PubChem CID90329225
Molecular FormulaC21H14Cl2N6OS
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-25-21(30)29-16-8-11(4-5-26-16)18-14(10-24)17(13-3-2-12(22)9-15(13)23)19(31-18)20-27-6-7-28-20/h2-9H,1H3,(H,27,28)(H2,25,26,29,30)
InChIKeyUVKZOHXIVKOMKB-UHFFFAOYSA-N
XLogP5.80
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 70804263
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(2,3,4,5-tetrahydropyridin-6-yl)thiophen-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 91055302
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 91148261
N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide
CID 163453157
acetyl acetate;5-acetyl-4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)thiophene-3-carbonitrile;2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile;N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
CID 160975403
4-cyano-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 46866575
4-(2,4-dichlorophenyl)-2-[2-(fluoromethyl)morpholin-4-yl]-5-(1H-imidazol-2-yl)thiophene-3-carbonitrile
CID 44554907
N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
CID 88589409
N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 59529641
5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile
CID 90944528
4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 46866476
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide
CID 91115111

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea (CID 90329225) is 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(-c2sc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is UVKZOHXIVKOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6OS/c1-25-21(30)29-16-8-11(4-5-26-16)18-14(10-24)17(13-3-2-12(22)9-15(13)23)19(31-18)20-27-6-7-28-20/h2-9H,1H3,(H,27,28)(H2,25,26,29,30).
What are the key properties of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 469.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 90329225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).