5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C33H39NO5S — CID 118040485

About 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 118040485) has the molecular formula C33H39NO5S and a molecular weight of 561.74 g/mol. Its IUPAC name is 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 118040485
• Molecular Formula: C33H39NO5S
• Molecular Weight: 561.74 g/mol
• Exact Mass: 561.25
• IUPAC Name: 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: O=C(O)CCCCN(CCc1ccccc1OCc1cc2c(s1)CCCC2)C1CCCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C33H39NO5S/c35-32(36)14-5-6-18-34(29-11-7-10-24-20-26(33(37)38)15-16-28(24)29)19-17-23-8-1-3-12-30(23)39-22-27-21-25-9-2-4-13-31(25)40-27/h1,3,8,12,15-16,20-21,29H,2,4-7,9-11,13-14,17-19,22H2,(H,35,36)(H,37,38)
• InChIKey: LSNHWNFUCHCVRF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.74
LogP ≤ 5	7.08
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 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 118040485) is 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)CCCCN(CCc1ccccc1OCc1cc2c(s1)CCCC2)C1CCCc2cc(C(=O)O)ccc21.

What is the InChIKey of 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is LSNHWNFUCHCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5S/c35-32(36)14-5-6-18-34(29-11-7-10-24-20-26(33(37)38)15-16-28(24)29)19-17-23-8-1-3-12-30(23)39-22-27-21-25-9-2-4-13-31(25)40-27/h1,3,8,12,15-16,20-21,29H,2,4-7,9-11,13-14,17-19,22H2,(H,35,36)(H,37,38).

What are the key properties of 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 561.74 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 118040485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).