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

C28H28ClN3O4S — CID 58308264

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

[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308264) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• PubChem CID: 58308264
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: [2-chloro-4-methoxy-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(Cl)c1N=S1(=O)CCCCC1
• InChI: InChI=1S/C28H28ClN3O4S/c1-32-28(36-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(35-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
• InChIKey: MKSQENJQOYEXAX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308264) is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

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

The canonical SMILES for [2-chloro-4-methoxy-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(Cl)c1N=S1(=O)CCCCC1.

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

The InChIKey is MKSQENJQOYEXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-32-28(36-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(35-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.

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

[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 538.07 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).