1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

C24H23F2N3O2S2 — CID 138564938

About 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (PubChem CID 138564938) has the molecular formula C24H23F2N3O2S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
• PubChem CID: 138564938
• Molecular Formula: C24H23F2N3O2S2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.12
• IUPAC Name: 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
• SMILES: O=Cc1c(NC(=O)NCc2c(-c3cccc(F)c3F)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C24H23F2N3O2S2/c25-18-6-3-5-15(21(18)26)22-16(14-8-9-27-11-20(14)32-22)10-28-24(31)29-23-17(12-30)13-4-1-2-7-19(13)33-23/h3,5-6,12,27H,1-2,4,7-11H2,(H2,28,29,31)
• InChIKey: BUTZQNLMBWKBDT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?

The IUPAC name of 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (CID 138564938) is 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.

What is the SMILES notation for 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?

The canonical SMILES for 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is O=Cc1c(NC(=O)NCc2c(-c3cccc(F)c3F)sc3c2CCNC3)sc2c1CCCC2.

What is the InChIKey of 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?

The InChIKey is BUTZQNLMBWKBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S2/c25-18-6-3-5-15(21(18)26)22-16(14-8-9-27-11-20(14)32-22)10-28-24(31)29-23-17(12-30)13-4-1-2-7-19(13)33-23/h3,5-6,12,27H,1-2,4,7-11H2,(H2,28,29,31).

What are the key properties of 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?

1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea has a molecular weight of 487.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,3-difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]-3-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is sourced from PubChem (CID 138564938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).