ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H27NO6S — CID 25369938

About ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 25369938) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 25369938
• Molecular Formula: C27H27NO6S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.16
• IUPAC Name: ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C27H27NO6S/c1-3-33-27(32)22-20-13-12-16(2)14-21(20)35-25(22)28-24(30)23(17-8-5-4-6-9-17)34-26(31)18-10-7-11-19(29)15-18/h4-11,15-16,23,29H,3,12-14H2,1-2H3,(H,28,30)/t16-,23-/m1/s1
• InChIKey: GSIVOXRKDVKLPL-WAIKUNEKSA-N
• XLogP: 5.29
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 25369938) is ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GSIVOXRKDVKLPL-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-3-33-27(32)22-20-13-12-16(2)14-21(20)35-25(22)28-24(30)23(17-8-5-4-6-9-17)34-26(31)18-10-7-11-19(29)15-18/h4-11,15-16,23,29H,3,12-14H2,1-2H3,(H,28,30)/t16-,23-/m1/s1.

What are the key properties of ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[(2R)-2-(3-hydroxybenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25369938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).