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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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).