ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H33F2N3O3S2 — CID 138565075

About ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 138565075) has the molecular formula C26H33F2N3O3S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 138565075
• Molecular Formula: C26H33F2N3O3S2
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.19
• IUPAC Name: ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=C(C)C(F)(F)c1sc2c(c1CNC(=O)Nc1sc3c(c1C(=O)OCC)CC(C)CC3C)CCNC2
• InChI: InChI=1S/C26H33F2N3O3S2/c1-6-34-24(32)20-17-10-14(4)9-15(5)21(17)36-23(20)31-25(33)30-11-18-16-7-8-29-12-19(16)35-22(18)26(27,28)13(2)3/h14-15,29H,2,6-12H2,1,3-5H3,(H2,30,31,33)
• InChIKey: XAYRTAXZPRTGNS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 138565075) is ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=C(C)C(F)(F)c1sc2c(c1CNC(=O)Nc1sc3c(c1C(=O)OCC)CC(C)CC3C)CCNC2.

What is the InChIKey of ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XAYRTAXZPRTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O3S2/c1-6-34-24(32)20-17-10-14(4)9-15(5)21(17)36-23(20)31-25(33)30-11-18-16-7-8-29-12-19(16)35-22(18)26(27,28)13(2)3/h14-15,29H,2,6-12H2,1,3-5H3,(H2,30,31,33).

What are the key properties of ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 138565075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).