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

C28H26N6OS — CID 174509720

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

1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea (PubChem CID 174509720) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea
• PubChem CID: 174509720
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea
• SMILES: NCc1cccc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cccc(CN)c5)cc4)csc23)c1
• InChI: InChI=1S/C28H26N6OS/c29-13-17-3-1-5-20(11-17)23-15-33-27(31)25-24(16-36-26(23)25)19-7-9-21(10-8-19)34(28(32)35)22-6-2-4-18(12-22)14-30/h1-12,15-16H,13-14,29-30H2,(H2,31,33)(H2,32,35)
• InChIKey: CSKLPRFKMLNJDU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 137.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea (CID 174509720) is 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea is NCc1cccc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cccc(CN)c5)cc4)csc23)c1.

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

The InChIKey is CSKLPRFKMLNJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c29-13-17-3-1-5-20(11-17)23-15-33-27(31)25-24(16-36-26(23)25)19-7-9-21(10-8-19)34(28(32)35)22-6-2-4-18(12-22)14-30/h1-12,15-16H,13-14,29-30H2,(H2,31,33)(H2,32,35).

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

1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea has a molecular weight of 494.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea is sourced from PubChem (CID 174509720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).