propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H22BrNO4S — CID 3371521

About propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3371521) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3371521
• Molecular Formula: C19H22BrNO4S
• Molecular Weight: 440.36 g/mol
• Exact Mass: 439.05
• IUPAC Name: propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC(C)C)C1
• InChI: InChI=1S/C19H22BrNO4S/c1-4-11-5-6-12-14(9-11)26-18(16(12)19(23)24-10(2)3)21-17(22)13-7-8-15(20)25-13/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,22)
• InChIKey: YXUTYHALLXZQSM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3371521) is propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YXUTYHALLXZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-4-11-5-6-12-14(9-11)26-18(16(12)19(23)24-10(2)3)21-17(22)13-7-8-15(20)25-13/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,22).

What are the key properties of propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 440.36 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3371521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).