[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C20H19N3O5S2 — CID 55569376

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55569376) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 55569376
• Molecular Formula: C20H19N3O5S2
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.08
• IUPAC Name: [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
• SMILES: Cc1sc(-c2ccco2)nc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
• InChI: InChI=1S/C20H19N3O5S2/c1-10-16(23-18(29-10)12-6-4-8-27-12)20(26)28-9-14(24)22-19-15(17(21)25)11-5-2-3-7-13(11)30-19/h4,6,8H,2-3,5,7,9H2,1H3,(H2,21,25)(H,22,24)
• InChIKey: WSCSQPVQGWYASK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 55569376) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is Cc1sc(-c2ccco2)nc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.

What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?

The InChIKey is WSCSQPVQGWYASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-10-16(23-18(29-10)12-6-4-8-27-12)20(26)28-9-14(24)22-19-15(17(21)25)11-5-2-3-7-13(11)30-19/h4,6,8H,2-3,5,7,9H2,1H3,(H2,21,25)(H,22,24).

What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55569376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).