4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

C22H26N2O5S — CID 1047362

About 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 1047362) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 1047362
• Molecular Formula: C22H26N2O5S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.16
• IUPAC Name: 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C)C3)cc1
• InChI: InChI=1S/C22H26N2O5S/c1-3-29-15-7-5-14(6-8-15)23-21(28)20-16-9-4-13(2)12-17(16)30-22(20)24-18(25)10-11-19(26)27/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1
• InChIKey: GKLUOXBVSBKOCK-ZDUSSCGKSA-N
• XLogP: 4.33
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (CID 1047362) is 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C)C3)cc1.

What is the InChIKey of 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GKLUOXBVSBKOCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-29-15-7-5-14(6-8-15)23-21(28)20-16-9-4-13(2)12-17(16)30-22(20)24-18(25)10-11-19(26)27/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1.

What are the key properties of 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?

4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 430.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 1047362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).