2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate

C28H30N2O4S — CID 27314614

About 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate

2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate (PubChem CID 27314614) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate.

Molecular Properties

• Compound Name: 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate
• PubChem CID: 27314614
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2ccc(C)cc2)CC[C@@H](C)C3)cc1
• InChI: InChI=1S/C28H30N2O4S/c1-17-4-9-20(10-5-17)25(31)30-27-24(22-13-8-19(3)16-23(22)35-27)26(32)29-14-15-34-28(33)21-11-6-18(2)7-12-21/h4-7,9-12,19H,8,13-16H2,1-3H3,(H,29,32)(H,30,31)/t19-/m1/s1
• InChIKey: YNYKYYDVERLLIF-LJQANCHMSA-N
• XLogP: 5.33
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate?

The IUPAC name of 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate (CID 27314614) is 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate.

What is the SMILES notation for 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate?

The canonical SMILES for 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2ccc(C)cc2)CC[C@@H](C)C3)cc1.

What is the InChIKey of 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate?

The InChIKey is YNYKYYDVERLLIF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-17-4-9-20(10-5-17)25(31)30-27-24(22-13-8-19(3)16-23(22)35-27)26(32)29-14-15-34-28(33)21-11-6-18(2)7-12-21/h4-7,9-12,19H,8,13-16H2,1-3H3,(H,29,32)(H,30,31)/t19-/m1/s1.

What are the key properties of 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate?

2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate has a molecular weight of 490.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate is sourced from PubChem (CID 27314614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).