N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C33H29N3O4S — CID 6706361

About N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6706361) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6706361
• Molecular Formula: C33H29N3O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
• InChI: InChI=1S/C33H29N3O4S/c37-20-22-10-12-23(13-11-22)31-18-26(21-41-27-6-2-1-3-7-27)39-33(40-31)24-14-16-25(17-15-24)35-32(38)30-19-34-28-8-4-5-9-29(28)36-30/h1-17,19,26,31,33,37H,18,20-21H2,(H,35,38)/t26-,31+,33+/m0/s1
• InChIKey: MVOWPZABBVZTHW-MBHRIBFBSA-N
• XLogP: 6.71
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6706361) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.

What is the InChIKey of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is MVOWPZABBVZTHW-MBHRIBFBSA-N. The full InChI is InChI=1S/C33H29N3O4S/c37-20-22-10-12-23(13-11-22)31-18-26(21-41-27-6-2-1-3-7-27)39-33(40-31)24-14-16-25(17-15-24)35-32(38)30-19-34-28-8-4-5-9-29(28)36-30/h1-17,19,26,31,33,37H,18,20-21H2,(H,35,38)/t26-,31+,33+/m0/s1.

What are the key properties of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).