1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C25H33ClFN3O2S — CID 52945088

IUPAC1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(=O)C1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIInChI=1S/C25H33ClFN3O2S/c1-17(31)23-10-11-24(33-23)18-4-7-20(8-5-18)30(15-14-29-12-2-3-13-29)25(32)28-19-6-9-22(27)21(26)16-19/h4,6,9,16,20,23-24H,2-3,5,7-8,10-15H2,1H3,(H,28,32)
InChIKeyWWNYWYWURPBPMN-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.74
Rot. Bonds7

About 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 52945088) has the molecular formula C25H33ClFN3O2S and a molecular weight of 494.08 g/mol. Its IUPAC name is 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID52945088
Molecular FormulaC25H33ClFN3O2S
Molecular Weight494.08 g/mol
Exact Mass493.20
IUPAC Name1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(=O)C1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIInChI=1S/C25H33ClFN3O2S/c1-17(31)23-10-11-24(33-23)18-4-7-20(8-5-18)30(15-14-29-12-2-3-13-29)25(32)28-19-6-9-22(27)21(26)16-19/h4,6,9,16,20,23-24H,2-3,5,7-8,10-15H2,1H3,(H,28,32)
InChIKeyWWNYWYWURPBPMN-UHFFFAOYSA-N
XLogP5.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 52945088) is 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is CC(=O)C1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1.
What is the InChIKey of 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is WWNYWYWURPBPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3O2S/c1-17(31)23-10-11-24(33-23)18-4-7-20(8-5-18)30(15-14-29-12-2-3-13-29)25(32)28-19-6-9-22(27)21(26)16-19/h4,6,9,16,20,23-24H,2-3,5,7-8,10-15H2,1H3,(H,28,32).
What are the key properties of 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 494.08 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 52945088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).