1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea

C22H20Cl3FN4O3S2 — CID 146291505

About 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea (PubChem CID 146291505) has the molecular formula C22H20Cl3FN4O3S2 and a molecular weight of 577.92 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
• PubChem CID: 146291505
• Molecular Formula: C22H20Cl3FN4O3S2
• Molecular Weight: 577.92 g/mol
• Exact Mass: 576.00
• IUPAC Name: 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
• SMILES: Cc1cc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)sc1Cl
• InChI: InChI=1S/C22H20Cl3FN4O3S2/c1-12-7-19(34-21(12)25)35(32,33)29-22(31)27-10-18(26)16-4-2-3-13-9-28-30(20(13)16)11-14-5-6-15(23)8-17(14)24/h5-9H,2-4,10-11H2,1H3,(H2,27,29,31)/b18-16-
• InChIKey: FYUOIRIANAUUOH-VLGSPTGOSA-N
• XLogP: 5.97
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.92
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?

The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea (CID 146291505) is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea.

What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?

The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea is Cc1cc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)sc1Cl.

What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?

The InChIKey is FYUOIRIANAUUOH-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H20Cl3FN4O3S2/c1-12-7-19(34-21(12)25)35(32,33)29-22(31)27-10-18(26)16-4-2-3-13-9-28-30(20(13)16)11-14-5-6-15(23)8-17(14)24/h5-9H,2-4,10-11H2,1H3,(H2,27,29,31)/b18-16-.

What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea has a molecular weight of 577.92 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea is sourced from PubChem (CID 146291505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).