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

C21H20Cl2N4O3S2 — CID 146291712

IUPAC1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea
SMILESO=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H20Cl2N4O3S2/c22-17-7-6-16(18(23)11-17)13-27-20-14(3-1-4-15(20)12-25-27)8-9-24-21(28)26-32(29,30)19-5-2-10-31-19/h2,5-8,10-12H,1,3-4,9,13H2,(H2,24,26,28)/b14-8+
InChIKeyYZLMIPLGBIOZGN-RIYZIHGNSA-N
MW511.46 g/mol
LogP4.71
Rot. Bonds6

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

1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 146291712) has the molecular formula C21H20Cl2N4O3S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea
PubChem CID146291712
Molecular FormulaC21H20Cl2N4O3S2
Molecular Weight511.46 g/mol
Exact Mass510.04
IUPAC Name1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea
SMILESO=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H20Cl2N4O3S2/c22-17-7-6-16(18(23)11-17)13-27-20-14(3-1-4-15(20)12-25-27)8-9-24-21(28)26-32(29,30)19-5-2-10-31-19/h2,5-8,10-12H,1,3-4,9,13H2,(H2,24,26,28)/b14-8+
InChIKeyYZLMIPLGBIOZGN-RIYZIHGNSA-N
XLogP4.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea (CID 146291712) is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea is O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1.
What is the InChIKey of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is YZLMIPLGBIOZGN-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S2/c22-17-7-6-16(18(23)11-17)13-27-20-14(3-1-4-15(20)12-25-27)8-9-24-21(28)26-32(29,30)19-5-2-10-31-19/h2,5-8,10-12H,1,3-4,9,13H2,(H2,24,26,28)/b14-8+.
What are the key properties of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea?
1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 511.46 g/mol, XLogP of 4.71, 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-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 146291712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).