3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione

C26H30O4S — CID 167653539

About 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione

3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione (PubChem CID 167653539) has the molecular formula C26H30O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione
• PubChem CID: 167653539
• Molecular Formula: C26H30O4S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.19
• IUPAC Name: 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione
• SMILES: CCc1c(C[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC4CC4)c3C2)c(=O)c1=O
• InChI: InChI=1S/C26H30O4S/c1-2-17-18(26(30)25(17)29)11-15-6-10-22-19(12-15)24(20(27)9-5-14-3-4-14)23(31-22)13-21(28)16-7-8-16/h14-16H,2-13H2,1H3/t15-/m1/s1
• InChIKey: KJSIDYFVUCJHMU-OAHLLOKOSA-N
• XLogP: 4.15
• TPSA: 68.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione (CID 167653539) is 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione is CCc1c(C[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC4CC4)c3C2)c(=O)c1=O.

What is the InChIKey of 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione?

The InChIKey is KJSIDYFVUCJHMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30O4S/c1-2-17-18(26(30)25(17)29)11-15-6-10-22-19(12-15)24(20(27)9-5-14-3-4-14)23(31-22)13-21(28)16-7-8-16/h14-16H,2-13H2,1H3/t15-/m1/s1.

What are the key properties of 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione?

3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione has a molecular weight of 438.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-2-(2-cyclopropyl-2-oxoethyl)-3-(3-cyclopropylpropanoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]-4-ethylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167653539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).