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

C24H27N3O4S2 — CID 118462221

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

ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462221) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 118462221
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)NCc2c(-c3ccoc3)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C24H27N3O4S2/c1-2-31-23(28)20-16-5-3-4-6-18(16)33-22(20)27-24(29)26-11-17-15-7-9-25-12-19(15)32-21(17)14-8-10-30-13-14/h8,10,13,25H,2-7,9,11-12H2,1H3,(H2,26,27,29)
• InChIKey: WVXJBVWMIQAFBC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462221) is ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-c3ccoc3)sc3c2CCNC3)sc2c1CCCC2.

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

The InChIKey is WVXJBVWMIQAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-2-31-23(28)20-16-5-3-4-6-18(16)33-22(20)27-24(29)26-11-17-15-7-9-25-12-19(15)32-21(17)14-8-10-30-13-14/h8,10,13,25H,2-7,9,11-12H2,1H3,(H2,26,27,29).

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

ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).