(3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C30H27NO5S — CID 159070318

About (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 159070318) has the molecular formula C30H27NO5S and a molecular weight of 513.62 g/mol. Its IUPAC name is (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 159070318
• Molecular Formula: C30H27NO5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.16
• IUPAC Name: (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1cccs1)c1ccccc1)C2
• InChI: InChI=1S/C30H27NO5S/c1-20-14-15-23-18-31(29(32)28(22-11-6-3-7-12-22)36-26-13-8-16-37-26)25(30(33)34)17-24(23)27(20)35-19-21-9-4-2-5-10-21/h2-16,25,28H,17-19H2,1H3,(H,33,34)/t25-,28-/m0/s1
• InChIKey: PVXBENGMNKVNRO-LSYYVWMOSA-N
• XLogP: 5.79
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 159070318) is (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1cccs1)c1ccccc1)C2.

What is the InChIKey of (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is PVXBENGMNKVNRO-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-20-14-15-23-18-31(29(32)28(22-11-6-3-7-12-22)36-26-13-8-16-37-26)25(30(33)34)17-24(23)27(20)35-19-21-9-4-2-5-10-21/h2-16,25,28H,17-19H2,1H3,(H,33,34)/t25-,28-/m0/s1.

What are the key properties of (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 513.62 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 159070318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).