(6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O2S — CID 1358320

About (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1358320) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 1358320
• Molecular Formula: C23H30N2O2S
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.20
• IUPAC Name: (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2)c1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-5-16(14-9-7-6-8-10-14)21(27)25-22-19(20(24)26)17-12-11-15(23(2,3)4)13-18(17)28-22/h6-10,15-16H,5,11-13H2,1-4H3,(H2,24,26)(H,25,27)/t15-,16-/m1/s1
• InChIKey: LMEONIJVZDOJFR-HZPDHXFCSA-N
• XLogP: 5.13
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1358320) is (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2)c1ccccc1.

What is the InChIKey of (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LMEONIJVZDOJFR-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-16(14-9-7-6-8-10-14)21(27)25-22-19(20(24)26)17-12-11-15(23(2,3)4)13-18(17)28-22/h6-10,15-16H,5,11-13H2,1-4H3,(H2,24,26)(H,25,27)/t15-,16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1358320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).