[2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium

C22H29FN3O2S+ — CID 7280777

About [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium

[2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium (PubChem CID 7280777) has the molecular formula C22H29FN3O2S+ and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium.

Molecular Properties

• Compound Name: [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium
• PubChem CID: 7280777
• Molecular Formula: C22H29FN3O2S+
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium
• SMILES: CC(C)C[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1F)CC[C@@H](C)C2
• InChI: InChI=1S/C22H28FN3O2S/c1-13(2)11-24-12-19(27)26-22-20(15-9-8-14(3)10-18(15)29-22)21(28)25-17-7-5-4-6-16(17)23/h4-7,13-14,24H,8-12H2,1-3H3,(H,25,28)(H,26,27)/p+1/t14-/m1/s1
• InChIKey: BROBFOHYQCOUCZ-CQSZACIVSA-O
• XLogP: 3.42
• TPSA: 74.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium?

The IUPAC name of [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium (CID 7280777) is [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium.

What is the SMILES notation for [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium?

The canonical SMILES for [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium is CC(C)C[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1F)CC[C@@H](C)C2.

What is the InChIKey of [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium?

The InChIKey is BROBFOHYQCOUCZ-CQSZACIVSA-O. The full InChI is InChI=1S/C22H28FN3O2S/c1-13(2)11-24-12-19(27)26-22-20(15-9-8-14(3)10-18(15)29-22)21(28)25-17-7-5-4-6-16(17)23/h4-7,13-14,24H,8-12H2,1-3H3,(H,25,28)(H,26,27)/p+1/t14-/m1/s1.

What are the key properties of [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium?

[2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium has a molecular weight of 418.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R)-3-[(2-fluorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7280777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).