3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea

C23H27N3O2S2 — CID 86874163

About 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea (PubChem CID 86874163) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
• PubChem CID: 86874163
• Molecular Formula: C23H27N3O2S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
• SMILES: O=C(NCC(c1ccccc1)N1CCc2sccc2C1)N(CCO)Cc1ccsc1
• InChI: InChI=1S/C23H27N3O2S2/c27-11-10-26(15-18-7-12-29-17-18)23(28)24-14-21(19-4-2-1-3-5-19)25-9-6-22-20(16-25)8-13-30-22/h1-5,7-8,12-13,17,21,27H,6,9-11,14-16H2,(H,24,28)
• InChIKey: JRILMJSKGFVDFD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea (CID 86874163) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea.

What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea is O=C(NCC(c1ccccc1)N1CCc2sccc2C1)N(CCO)Cc1ccsc1.

What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The InChIKey is JRILMJSKGFVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c27-11-10-26(15-18-7-12-29-17-18)23(28)24-14-21(19-4-2-1-3-5-19)25-9-6-22-20(16-25)8-13-30-22/h1-5,7-8,12-13,17,21,27H,6,9-11,14-16H2,(H,24,28).

What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea has a molecular weight of 441.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 86874163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).