1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C28H28N6O2S — CID 18451114

About 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451114) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 18451114
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(/C=C/CN5CCNC(=O)C5)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C28H28N6O2S/c1-18-4-2-6-22(14-18)33-28(36)32-21-9-7-19(8-10-21)23-17-37-26-20(15-31-27(29)25(23)26)5-3-12-34-13-11-30-24(35)16-34/h2-10,14-15,17H,11-13,16H2,1H3,(H2,29,31)(H,30,35)(H2,32,33,36)/b5-3+
• InChIKey: JQAUVGWWBGSWCC-HWKANZROSA-N
• XLogP: 4.94
• TPSA: 112.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451114) is 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(/C=C/CN5CCNC(=O)C5)cnc(N)c34)cc2)c1.

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

The InChIKey is JQAUVGWWBGSWCC-HWKANZROSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-18-4-2-6-22(14-18)33-28(36)32-21-9-7-19(8-10-21)23-17-37-26-20(15-31-27(29)25(23)26)5-3-12-34-13-11-30-24(35)16-34/h2-10,14-15,17H,11-13,16H2,1H3,(H2,29,31)(H,30,35)(H2,32,33,36)/b5-3+.

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

1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 512.64 g/mol, XLogP of 4.94, 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-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).