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

C27H27NO5S — CID 139391491

IUPAC2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C27H27NO5S/c29-25(18-7-9-21(10-8-18)33-22-11-13-32-14-12-22)28-26-24(27(30)31)23(16-34-26)20-6-5-17-3-1-2-4-19(17)15-20/h1-4,7-10,16,20,22H,5-6,11-15H2,(H,28,29)(H,30,31)
InChIKeyYTMHGZIYNWRYCA-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.53
Rot. Bonds6

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

2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 139391491) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID139391491
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C27H27NO5S/c29-25(18-7-9-21(10-8-18)33-22-11-13-32-14-12-22)28-26-24(27(30)31)23(16-34-26)20-6-5-17-3-1-2-4-19(17)15-20/h1-4,7-10,16,20,22H,5-6,11-15H2,(H,28,29)(H,30,31)
InChIKeyYTMHGZIYNWRYCA-UHFFFAOYSA-N
XLogP5.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 139391491) is 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is O=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is YTMHGZIYNWRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c29-25(18-7-9-21(10-8-18)33-22-11-13-32-14-12-22)28-26-24(27(30)31)23(16-34-26)20-6-5-17-3-1-2-4-19(17)15-20/h1-4,7-10,16,20,22H,5-6,11-15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 139391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).