8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C25H18ClN3O4S — CID 18898946

About 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898946) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18898946
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(CSc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C25H18ClN3O4S/c26-16-10-11-21(27-13-16)29-22(30)14-34-18-7-3-6-17(12-18)28-24(31)19-8-1-4-15-5-2-9-20(23(15)19)25(32)33/h1-13H,14H2,(H,28,31)(H,32,33)(H,27,29,30)
• InChIKey: UGSMUDFVNITJJB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898946) is 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)Nc1ccc(Cl)cn1.

What is the InChIKey of 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is UGSMUDFVNITJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c26-16-10-11-21(27-13-16)29-22(30)14-34-18-7-3-6-17(12-18)28-24(31)19-8-1-4-15-5-2-9-20(23(15)19)25(32)33/h1-13H,14H2,(H,28,31)(H,32,33)(H,27,29,30).

What are the key properties of 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 491.96 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).