1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea

C25H19ClN6O2S — CID 174509710

About 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea

1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea (PubChem CID 174509710) has the molecular formula C25H19ClN6O2S and a molecular weight of 502.99 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea
• PubChem CID: 174509710
• Molecular Formula: C25H19ClN6O2S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.10
• IUPAC Name: 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea
• SMILES: COc1ncc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cccc(Cl)c5)cc4)csc23)cn1
• InChI: InChI=1S/C25H19ClN6O2S/c1-34-25-30-10-15(11-31-25)19-12-29-23(27)21-20(13-35-22(19)21)14-5-7-17(8-6-14)32(24(28)33)18-4-2-3-16(26)9-18/h2-13H,1H3,(H2,27,29)(H2,28,33)
• InChIKey: RYSKKBXXMQBROC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea (CID 174509710) is 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea is COc1ncc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cccc(Cl)c5)cc4)csc23)cn1.

What is the InChIKey of 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea?

The InChIKey is RYSKKBXXMQBROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O2S/c1-34-25-30-10-15(11-31-25)19-12-29-23(27)21-20(13-35-22(19)21)14-5-7-17(8-6-14)32(24(28)33)18-4-2-3-16(26)9-18/h2-13H,1H3,(H2,27,29)(H2,28,33).

What are the key properties of 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea?

1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea has a molecular weight of 502.99 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea is sourced from PubChem (CID 174509710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).