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

C24H20Cl2N4O3S2 — CID 166708580

IUPAC1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
SMILESO=C(NCC=C1CCCc2cnn(-c3ccc4ccccc4c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C24H20Cl2N4O3S2/c25-20-13-21(34-23(20)26)35(32,33)29-24(31)27-11-10-16-6-3-7-18-14-28-30(22(16)18)19-9-8-15-4-1-2-5-17(15)12-19/h1-2,4-5,8-10,12-14H,3,6-7,11H2,(H2,27,29,31)
InChIKeyKBVVHEUMPQWQTE-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.80
Rot. Bonds5

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea (PubChem CID 166708580) has the molecular formula C24H20Cl2N4O3S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
PubChem CID166708580
Molecular FormulaC24H20Cl2N4O3S2
Molecular Weight547.49 g/mol
Exact Mass546.04
IUPAC Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
SMILESO=C(NCC=C1CCCc2cnn(-c3ccc4ccccc4c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C24H20Cl2N4O3S2/c25-20-13-21(34-23(20)26)35(32,33)29-24(31)27-11-10-16-6-3-7-18-14-28-30(22(16)18)19-9-8-15-4-1-2-5-17(15)12-19/h1-2,4-5,8-10,12-14H,3,6-7,11H2,(H2,27,29,31)
InChIKeyKBVVHEUMPQWQTE-UHFFFAOYSA-N
XLogP5.80
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea (CID 166708580) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea is O=C(NCC=C1CCCc2cnn(-c3ccc4ccccc4c3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?
The InChIKey is KBVVHEUMPQWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S2/c25-20-13-21(34-23(20)26)35(32,33)29-24(31)27-11-10-16-6-3-7-18-14-28-30(22(16)18)19-9-8-15-4-1-2-5-17(15)12-19/h1-2,4-5,8-10,12-14H,3,6-7,11H2,(H2,27,29,31).
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea has a molecular weight of 547.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea is sourced from PubChem (CID 166708580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).