1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

C20H15ClN6OS2 — CID 45137695

About 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 45137695) has the molecular formula C20H15ClN6OS2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 45137695
• Molecular Formula: C20H15ClN6OS2
• Molecular Weight: 454.97 g/mol
• Exact Mass: 454.04
• IUPAC Name: 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• SMILES: N#Cc1cnc2ccsc2c1NCCc1cnc(NC(=O)Nc2cccc(Cl)c2)s1
• InChI: InChI=1S/C20H15ClN6OS2/c21-13-2-1-3-14(8-13)26-19(28)27-20-25-11-15(30-20)4-6-23-17-12(9-22)10-24-16-5-7-29-18(16)17/h1-3,5,7-8,10-11H,4,6H2,(H,23,24)(H2,25,26,27,28)
• InChIKey: DVHNMUSNEHMPFF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.97
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (CID 45137695) is 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is N#Cc1cnc2ccsc2c1NCCc1cnc(NC(=O)Nc2cccc(Cl)c2)s1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The InChIKey is DVHNMUSNEHMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6OS2/c21-13-2-1-3-14(8-13)26-19(28)27-20-25-11-15(30-20)4-6-23-17-12(9-22)10-24-16-5-7-29-18(16)17/h1-3,5,7-8,10-11H,4,6H2,(H,23,24)(H2,25,26,27,28).

What are the key properties of 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 454.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 45137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).