8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C33H23N3O4S3 — CID 18895535

About 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18895535) has the molecular formula C33H23N3O4S3 and a molecular weight of 621.77 g/mol. Its IUPAC name is 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18895535
• Molecular Formula: C33H23N3O4S3
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.09
• IUPAC Name: 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(O)c1cccc2cccc(C(=O)Nc3cccc(SC(C(=O)Nc4nc(-c5cccs5)cs4)c4ccccc4)c3)c12
• InChI: InChI=1S/C33H23N3O4S3/c37-30(24-14-4-10-20-11-5-15-25(28(20)24)32(39)40)34-22-12-6-13-23(18-22)43-29(21-8-2-1-3-9-21)31(38)36-33-35-26(19-42-33)27-16-7-17-41-27/h1-19,29H,(H,34,37)(H,39,40)(H,35,36,38)
• InChIKey: AVDFAZGDQLMDGP-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18895535) is 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3cccc(SC(C(=O)Nc4nc(-c5cccs5)cs4)c4ccccc4)c3)c12.

What is the InChIKey of 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is AVDFAZGDQLMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O4S3/c37-30(24-14-4-10-20-11-5-15-25(28(20)24)32(39)40)34-22-12-6-13-23(18-22)43-29(21-8-2-1-3-9-21)31(38)36-33-35-26(19-42-33)27-16-7-17-41-27/h1-19,29H,(H,34,37)(H,39,40)(H,35,36,38).

What are the key properties of 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 621.77 g/mol, XLogP of 8.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18895535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).