ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C29H30N4O5S — CID 145030753

About ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 145030753) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 145030753
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: CC.CS(=O)(=O)c1ccc(-c2cnc(C3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)[nH]2)cc1
• InChI: InChI=1S/C27H24N4O5S.C2H6/c1-37(33,34)20-5-2-16(3-6-20)22-14-29-26(30-22)18-12-17-13-19(4-8-23(17)35-15-18)36-24-10-11-28-27-21(24)7-9-25(32)31-27;1-2/h2-6,8,10-11,13-14,18H,7,9,12,15H2,1H3,(H,29,30)(H,28,31,32);1-2H3
• InChIKey: GPYBWULRXUWNEG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 145030753) is ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC.CS(=O)(=O)c1ccc(-c2cnc(C3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)[nH]2)cc1.

What is the InChIKey of ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is GPYBWULRXUWNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S.C2H6/c1-37(33,34)20-5-2-16(3-6-20)22-14-29-26(30-22)18-12-17-13-19(4-8-23(17)35-15-18)36-24-10-11-28-27-21(24)7-9-25(32)31-27;1-2/h2-6,8,10-11,13-14,18H,7,9,12,15H2,1H3,(H,29,30)(H,28,31,32);1-2H3.

What are the key properties of ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 546.65 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 145030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).