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

C28H30N2O5S — CID 139391529

IUPAC2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(NCC2(O)CCOCC2)cc1
InChIInChI=1S/C28H30N2O5S/c31-25(19-7-9-22(10-8-19)29-17-28(34)11-13-35-14-12-28)30-26-24(27(32)33)23(16-36-26)21-6-5-18-3-1-2-4-20(18)15-21/h1-4,7-10,16,21,29,34H,5-6,11-15,17H2,(H,30,31)(H,32,33)
InChIKeyYEHXSDNITFPVKL-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.92
Rot. Bonds7

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

2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 139391529) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID139391529
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(NCC2(O)CCOCC2)cc1
InChIInChI=1S/C28H30N2O5S/c31-25(19-7-9-22(10-8-19)29-17-28(34)11-13-35-14-12-28)30-26-24(27(32)33)23(16-36-26)21-6-5-18-3-1-2-4-20(18)15-21/h1-4,7-10,16,21,29,34H,5-6,11-15,17H2,(H,30,31)(H,32,33)
InChIKeyYEHXSDNITFPVKL-UHFFFAOYSA-N
XLogP4.92
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]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-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 139391529) is 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is O=C(Nc1scc(C2CCc3ccccc3C2)c1C(=O)O)c1ccc(NCC2(O)CCOCC2)cc1.
What is the InChIKey of 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is YEHXSDNITFPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c31-25(19-7-9-22(10-8-19)29-17-28(34)11-13-35-14-12-28)30-26-24(27(32)33)23(16-36-26)21-6-5-18-3-1-2-4-20(18)15-21/h1-4,7-10,16,21,29,34H,5-6,11-15,17H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 506.62 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 139391529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).