8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C36H31N3O4S — CID 18898959

About 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898959) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18898959
• Molecular Formula: C36H31N3O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.20
• IUPAC Name: 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C36H31N3O4S/c1-3-32(35(41)38-24-18-19-31-29(21-24)26-14-5-6-17-30(26)39(31)4-2)44-25-13-9-12-23(20-25)37-34(40)27-15-7-10-22-11-8-16-28(33(22)27)36(42)43/h5-21,32H,3-4H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)
• InChIKey: IDLZTWZJFWUBFX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898959) is 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC.

What is the InChIKey of 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is IDLZTWZJFWUBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-3-32(35(41)38-24-18-19-31-29(21-24)26-14-5-6-17-30(26)39(31)4-2)44-25-13-9-12-23(20-25)37-34(40)27-15-7-10-22-11-8-16-28(33(22)27)36(42)43/h5-21,32H,3-4H2,1-2H3,(H,37,40)(H,38,41)(H,42,43).

What are the key properties of 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 601.73 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).