1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea

C25H32N4OS — CID 92689185

About 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea

1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea (PubChem CID 92689185) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
• PubChem CID: 92689185
• Molecular Formula: C25H32N4OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.23
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
• SMILES: CC[C@H](NC(=O)Nc1cccc(C)c1C)c1c(-n2cccc2)sc2c1CCN(CC)C2
• InChI: InChI=1S/C25H32N4OS/c1-5-20(26-25(30)27-21-11-9-10-17(3)18(21)4)23-19-12-15-28(6-2)16-22(19)31-24(23)29-13-7-8-14-29/h7-11,13-14,20H,5-6,12,15-16H2,1-4H3,(H2,26,27,30)/t20-/m0/s1
• InChIKey: BTMYUAQTDYROAJ-FQEVSTJZSA-N
• XLogP: 5.81
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea (CID 92689185) is 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea.

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

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea is CC[C@H](NC(=O)Nc1cccc(C)c1C)c1c(-n2cccc2)sc2c1CCN(CC)C2.

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

The InChIKey is BTMYUAQTDYROAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-5-20(26-25(30)27-21-11-9-10-17(3)18(21)4)23-19-12-15-28(6-2)16-22(19)31-24(23)29-13-7-8-14-29/h7-11,13-14,20H,5-6,12,15-16H2,1-4H3,(H2,26,27,30)/t20-/m0/s1.

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

1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea has a molecular weight of 436.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 92689185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).