N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C35H33N3O5S — CID 4142874

About N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4142874) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4142874
• Molecular Formula: C35H33N3O5S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: COc1ccccc1SCC1OC(c2cccc(NC(=O)c3cnc4ccccc4n3)c2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C35H33N3O5S/c1-22-31(21-44-32-13-6-5-12-30(32)41-2)42-35(43-33(22)24-16-14-23(20-39)15-17-24)25-8-7-9-26(18-25)37-34(40)29-19-36-27-10-3-4-11-28(27)38-29/h3-19,22,31,33,35,39H,20-21H2,1-2H3,(H,37,40)
• InChIKey: FZNYYNBWLZNXMC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4142874) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is COc1ccccc1SCC1OC(c2cccc(NC(=O)c3cnc4ccccc4n3)c2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is FZNYYNBWLZNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-22-31(21-44-32-13-6-5-12-30(32)41-2)42-35(43-33(22)24-16-14-23(20-39)15-17-24)25-8-7-9-26(18-25)37-34(40)29-19-36-27-10-3-4-11-28(27)38-29/h3-19,22,31,33,35,39H,20-21H2,1-2H3,(H,37,40).

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 607.73 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4142874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).