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

C21H14Cl2N6OS — CID 70804263

IUPAC1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ccn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-25-21(30)28-17-8-11(4-6-26-17)19-14(10-24)18(13-3-2-12(22)9-15(13)23)20(31-19)16-5-7-27-29-16/h2-9H,1H3,(H,27,29)(H2,25,26,28,30)
InChIKeyAESWJIUZCVQTKC-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.80
Rot. Bonds4

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

1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea (PubChem CID 70804263) 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-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
PubChem CID70804263
Molecular FormulaC21H14Cl2N6OS
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ccn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-25-21(30)28-17-8-11(4-6-26-17)19-14(10-24)18(13-3-2-12(22)9-15(13)23)20(31-19)16-5-7-27-29-16/h2-9H,1H3,(H,27,29)(H2,25,26,28,30)
InChIKeyAESWJIUZCVQTKC-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-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea (CID 70804263) is 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(-c2sc(-c3ccn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is AESWJIUZCVQTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6OS/c1-25-21(30)28-17-8-11(4-6-26-17)19-14(10-24)18(13-3-2-12(22)9-15(13)23)20(31-19)16-5-7-27-29-16/h2-9H,1H3,(H,27,29)(H2,25,26,28,30).
What are the key properties of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-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-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 70804263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).