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

C27H36N4OS — CID 20907787

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

1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea (PubChem CID 20907787) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea
• PubChem CID: 20907787
• Molecular Formula: C27H36N4OS
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea
• SMILES: CCN1CCc2c(sc(-n3cccc3)c2C(CCC(C)C)NC(=O)Nc2cccc(C)c2)C1
• InChI: InChI=1S/C27H36N4OS/c1-5-30-16-13-22-24(18-30)33-26(31-14-6-7-15-31)25(22)23(12-11-19(2)3)29-27(32)28-21-10-8-9-20(4)17-21/h6-10,14-15,17,19,23H,5,11-13,16,18H2,1-4H3,(H2,28,29,32)
• InChIKey: BSALCXISIGFOLA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea (CID 20907787) is 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea is CCN1CCc2c(sc(-n3cccc3)c2C(CCC(C)C)NC(=O)Nc2cccc(C)c2)C1.

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

The InChIKey is BSALCXISIGFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-30-16-13-22-24(18-30)33-26(31-14-6-7-15-31)25(22)23(12-11-19(2)3)29-27(32)28-21-10-8-9-20(4)17-21/h6-10,14-15,17,19,23H,5,11-13,16,18H2,1-4H3,(H2,28,29,32).

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

1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea has a molecular weight of 464.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 20907787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).