1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

C21H18Cl4N4O3S2 — CID 146291794

About 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 146291794) has the molecular formula C21H18Cl4N4O3S2 and a molecular weight of 580.35 g/mol. Its IUPAC name is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• PubChem CID: 146291794
• Molecular Formula: C21H18Cl4N4O3S2
• Molecular Weight: 580.35 g/mol
• Exact Mass: 577.96
• IUPAC Name: 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• SMILES: O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H18Cl4N4O3S2/c22-15-5-4-14(16(23)8-15)11-29-19-12(2-1-3-13(19)10-27-29)6-7-26-21(30)28-34(31,32)18-9-17(24)20(25)33-18/h4-6,8-10H,1-3,7,11H2,(H2,26,28,30)/b12-6+
• InChIKey: NFRSBXLHEUPMBI-WUXMJOGZSA-N
• XLogP: 6.01
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.35
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 146291794) is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The InChIKey is NFRSBXLHEUPMBI-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H18Cl4N4O3S2/c22-15-5-4-14(16(23)8-15)11-29-19-12(2-1-3-13(19)10-27-29)6-7-26-21(30)28-34(31,32)18-9-17(24)20(25)33-18/h4-6,8-10H,1-3,7,11H2,(H2,26,28,30)/b12-6+.

What are the key properties of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 580.35 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 146291794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).