1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea

C27H28N4O6S — CID 98444738

About 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (PubChem CID 98444738) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
• PubChem CID: 98444738
• Molecular Formula: C27H28N4O6S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H28N4O6S/c1-34-12-11-30(27(33)28-19-6-3-4-7-22(19)35-2)16-26(32)31-21(15-20(29-31)25-8-5-13-38-25)18-9-10-23-24(14-18)37-17-36-23/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,28,33)/t21-/m0/s1
• InChIKey: KPVOOBVQCRHDPU-NRFANRHFSA-N
• XLogP: 4.34
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (CID 98444738) is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1OC.

What is the InChIKey of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The InChIKey is KPVOOBVQCRHDPU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-34-12-11-30(27(33)28-19-6-3-4-7-22(19)35-2)16-26(32)31-21(15-20(29-31)25-8-5-13-38-25)18-9-10-23-24(14-18)37-17-36-23/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,28,33)/t21-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea has a molecular weight of 536.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 98444738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).