propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate

C19H22N3O2S2+ — CID 6959043

About propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate

propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate (PubChem CID 6959043) has the molecular formula C19H22N3O2S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
• PubChem CID: 6959043
• Molecular Formula: C19H22N3O2S2+
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.11
• IUPAC Name: propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
• SMILES: CC(C)OC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[NH+](C)CC2
• InChI: InChI=1S/C19H21N3O2S2/c1-12(2)24-17(23)11-26-19-13(9-20)18(16-5-4-8-25-16)14-10-22(3)7-6-15(14)21-19/h4-5,8,12H,6-7,10-11H2,1-3H3/p+1
• InChIKey: PZVSIQMMMGJUME-UHFFFAOYSA-O
• XLogP: 2.30
• TPSA: 67.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate?

The IUPAC name of propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate (CID 6959043) is propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate.

What is the SMILES notation for propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate?

The canonical SMILES for propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[NH+](C)CC2.

What is the InChIKey of propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate?

The InChIKey is PZVSIQMMMGJUME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O2S2/c1-12(2)24-17(23)11-26-19-13(9-20)18(16-5-4-8-25-16)14-10-22(3)7-6-15(14)21-19/h4-5,8,12H,6-7,10-11H2,1-3H3/p+1.

What are the key properties of propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate?

propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate has a molecular weight of 388.54 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate is sourced from PubChem (CID 6959043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).