[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

C29H31N3O5S — CID 58308222

About [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308222) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• PubChem CID: 58308222
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• SMILES: COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(OC)c1N=S1(=O)CCCCC1
• InChI: InChI=1S/C29H31N3O5S/c1-32-29(37-19-20-11-12-21-9-5-6-10-22(21)17-20)24(18-30-32)27(33)23-13-14-25(35-2)26(28(23)36-3)31-38(34)15-7-4-8-16-38/h5-6,9-14,17-18H,4,7-8,15-16,19H2,1-3H3
• InChIKey: DRDYJSDBPVKDJM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The IUPAC name of [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308222) is [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

What is the SMILES notation for [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The canonical SMILES for [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(OC)c1N=S1(=O)CCCCC1.

What is the InChIKey of [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The InChIKey is DRDYJSDBPVKDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-32-29(37-19-20-11-12-21-9-5-6-10-22(21)17-20)24(18-30-32)27(33)23-13-14-25(35-2)26(28(23)36-3)31-38(34)15-7-4-8-16-38/h5-6,9-14,17-18H,4,7-8,15-16,19H2,1-3H3.

What are the key properties of [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 533.65 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).