[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

C28H31N3O5S — CID 58308280

About [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308280) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• PubChem CID: 58308280
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• SMILES: CCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c1OC
• InChI: InChI=1S/C28H31N3O5S/c1-6-37(33,7-2)30-25-24(34-4)15-14-22(27(25)35-5)26(32)23-17-29-31(3)28(23)36-18-19-12-13-20-10-8-9-11-21(20)16-19/h8-17H,6-7,18H2,1-5H3
• InChIKey: LUGHDQQUIVDYDW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The IUPAC name of [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308280) is [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

What is the SMILES notation for [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The canonical SMILES for [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c1OC.

What is the InChIKey of [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The InChIKey is LUGHDQQUIVDYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-6-37(33,7-2)30-25-24(34-4)15-14-22(27(25)35-5)26(32)23-17-29-31(3)28(23)36-18-19-12-13-20-10-8-9-11-21(20)16-19/h8-17H,6-7,18H2,1-5H3.

What are the key properties of [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 521.64 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).