1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

C21H23N3OS2 — CID 86875039

About 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 86875039) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
• PubChem CID: 86875039
• Molecular Formula: C21H23N3OS2
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.13
• IUPAC Name: 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
• SMILES: Cc1ccc(C(C)NC(=O)Nc2ccc(N3CCc4sccc4C3)cc2)s1
• InChI: InChI=1S/C21H23N3OS2/c1-14-3-8-19(27-14)15(2)22-21(25)23-17-4-6-18(7-5-17)24-11-9-20-16(13-24)10-12-26-20/h3-8,10,12,15H,9,11,13H2,1-2H3,(H2,22,23,25)
• InChIKey: IJGOEZRGKLCYKU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?

The IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (CID 86875039) is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

What is the SMILES notation for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?

The canonical SMILES for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc(C(C)NC(=O)Nc2ccc(N3CCc4sccc4C3)cc2)s1.

What is the InChIKey of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?

The InChIKey is IJGOEZRGKLCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14-3-8-19(27-14)15(2)22-21(25)23-17-4-6-18(7-5-17)24-11-9-20-16(13-24)10-12-26-20/h3-8,10,12,15H,9,11,13H2,1-2H3,(H2,22,23,25).

What are the key properties of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?

1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 397.57 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 86875039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).