1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea

C17H20Cl2N4O4S2 — CID 11547474

IUPAC1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea
SMILESCCN1CCN(S(=O)(=O)C2SC=C(NC(=O)Nc3cccc(Cl)c3Cl)C2=O)CC1
InChIInChI=1S/C17H20Cl2N4O4S2/c1-2-22-6-8-23(9-7-22)29(26,27)16-15(24)13(10-28-16)21-17(25)20-12-5-3-4-11(18)14(12)19/h3-5,10,16H,2,6-9H2,1H3,(H2,20,21,25)
InChIKeyVSSADAHIMZXLFW-UHFFFAOYSA-N
MW479.41 g/mol
LogP2.57
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea

1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea (PubChem CID 11547474) has the molecular formula C17H20Cl2N4O4S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea
PubChem CID11547474
Molecular FormulaC17H20Cl2N4O4S2
Molecular Weight479.41 g/mol
Exact Mass478.03
IUPAC Name1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea
SMILESCCN1CCN(S(=O)(=O)C2SC=C(NC(=O)Nc3cccc(Cl)c3Cl)C2=O)CC1
InChIInChI=1S/C17H20Cl2N4O4S2/c1-2-22-6-8-23(9-7-22)29(26,27)16-15(24)13(10-28-16)21-17(25)20-12-5-3-4-11(18)14(12)19/h3-5,10,16H,2,6-9H2,1H3,(H2,20,21,25)
InChIKeyVSSADAHIMZXLFW-UHFFFAOYSA-N
XLogP2.57
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea (CID 11547474) is 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea is CCN1CCN(S(=O)(=O)C2SC=C(NC(=O)Nc3cccc(Cl)c3Cl)C2=O)CC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea?
The InChIKey is VSSADAHIMZXLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O4S2/c1-2-22-6-8-23(9-7-22)29(26,27)16-15(24)13(10-28-16)21-17(25)20-12-5-3-4-11(18)14(12)19/h3-5,10,16H,2,6-9H2,1H3,(H2,20,21,25).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea?
1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea has a molecular weight of 479.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea is sourced from PubChem (CID 11547474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).