2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

C25H26N2O4S — CID 139391521

IUPAC2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCOCCNc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C25H26N2O4S/c1-31-13-12-26-20-10-8-17(9-11-20)23(28)27-24-22(25(29)30)21(15-32-24)19-7-6-16-4-2-3-5-18(16)14-19/h2-5,8-11,15,19,26H,6-7,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyZGYMJDKHZOKSEZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.03
Rot. Bonds8

About 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 139391521) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID139391521
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCOCCNc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C25H26N2O4S/c1-31-13-12-26-20-10-8-17(9-11-20)23(28)27-24-22(25(29)30)21(15-32-24)19-7-6-16-4-2-3-5-18(16)14-19/h2-5,8-11,15,19,26H,6-7,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyZGYMJDKHZOKSEZ-UHFFFAOYSA-N
XLogP5.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 139391521) is 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is COCCNc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is ZGYMJDKHZOKSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-31-13-12-26-20-10-8-17(9-11-20)23(28)27-24-22(25(29)30)21(15-32-24)19-7-6-16-4-2-3-5-18(16)14-19/h2-5,8-11,15,19,26H,6-7,12-14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 450.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 139391521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).