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

C20H17BrCl2N4O3S2 — CID 166708644

IUPAC1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESO=C(NCC=C1CCCc2cnn(-c3cccc(Br)c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H17BrCl2N4O3S2/c21-14-5-2-6-15(9-14)27-18-12(3-1-4-13(18)11-25-27)7-8-24-20(28)26-32(29,30)17-10-16(22)19(23)31-17/h2,5-7,9-11H,1,3-4,8H2,(H2,24,26,28)
InChIKeyIGHIGDDOQTZDTK-UHFFFAOYSA-N
MW576.33 g/mol
LogP5.41
Rot. Bonds5

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

1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 166708644) has the molecular formula C20H17BrCl2N4O3S2 and a molecular weight of 576.33 g/mol. Its IUPAC name is 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
PubChem CID166708644
Molecular FormulaC20H17BrCl2N4O3S2
Molecular Weight576.33 g/mol
Exact Mass573.93
IUPAC Name1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESO=C(NCC=C1CCCc2cnn(-c3cccc(Br)c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H17BrCl2N4O3S2/c21-14-5-2-6-15(9-14)27-18-12(3-1-4-13(18)11-25-27)7-8-24-20(28)26-32(29,30)17-10-16(22)19(23)31-17/h2,5-7,9-11H,1,3-4,8H2,(H2,24,26,28)
InChIKeyIGHIGDDOQTZDTK-UHFFFAOYSA-N
XLogP5.41
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.33
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 166708644) is 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is O=C(NCC=C1CCCc2cnn(-c3cccc(Br)c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The InChIKey is IGHIGDDOQTZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N4O3S2/c21-14-5-2-6-15(9-14)27-18-12(3-1-4-13(18)11-25-27)7-8-24-20(28)26-32(29,30)17-10-16(22)19(23)31-17/h2,5-7,9-11H,1,3-4,8H2,(H2,24,26,28).
What are the key properties of 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 576.33 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 166708644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).