1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C29H34N2O5S — CID 4157903

About 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4157903) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 4157903
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(C2OC(CSc3ccccc3OC)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H34N2O5S/c1-3-30-29(33)31-17-20-8-14-23(15-9-20)28-35-24(19-37-27-7-5-4-6-25(27)34-2)16-26(36-28)22-12-10-21(18-32)11-13-22/h4-15,24,26,28,32H,3,16-19H2,1-2H3,(H2,30,31,33)
• InChIKey: UGINDBSMAVIKRA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4157903) is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(CSc3ccccc3OC)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is UGINDBSMAVIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-3-30-29(33)31-17-20-8-14-23(15-9-20)28-35-24(19-37-27-7-5-4-6-25(27)34-2)16-26(36-28)22-12-10-21(18-32)11-13-22/h4-15,24,26,28,32H,3,16-19H2,1-2H3,(H2,30,31,33).

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

1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 522.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4157903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).