1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea

C22H18ClN3O3S — CID 2958227

IUPAC1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea
SMILESO=C1CC(N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-30-18)22(29)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,29)
InChIKeyZNNMGIKBGOPDTF-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.77
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea

1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 2958227) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea
PubChem CID2958227
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea
SMILESO=C1CC(N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-30-18)22(29)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,29)
InChIKeyZNNMGIKBGOPDTF-UHFFFAOYSA-N
XLogP4.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea (CID 2958227) is 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea is O=C1CC(N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is ZNNMGIKBGOPDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-30-18)22(29)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,29).
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea?
1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 439.92 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 2958227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).