1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea

C18H11ClN2O3S — CID 2817135

IUPAC1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11ClN2O3S/c19-10-4-3-5-11(8-10)20-18(23)21-16-15-13(9-25-16)12-6-1-2-7-14(12)24-17(15)22/h1-9H,(H2,20,21,23)
InChIKeyXUBHODHPHUUDQK-UHFFFAOYSA-N
MW370.82 g/mol
LogP5.31
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea

1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea (PubChem CID 2817135) has the molecular formula C18H11ClN2O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea
PubChem CID2817135
Molecular FormulaC18H11ClN2O3S
Molecular Weight370.82 g/mol
Exact Mass370.02
IUPAC Name1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11ClN2O3S/c19-10-4-3-5-11(8-10)20-18(23)21-16-15-13(9-25-16)12-6-1-2-7-14(12)24-17(15)22/h1-9H,(H2,20,21,23)
InChIKeyXUBHODHPHUUDQK-UHFFFAOYSA-N
XLogP5.31
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea (CID 2817135) is 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea is O=C(Nc1cccc(Cl)c1)Nc1scc2c1c(=O)oc1ccccc12.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea?
The InChIKey is XUBHODHPHUUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3S/c19-10-4-3-5-11(8-10)20-18(23)21-16-15-13(9-25-16)12-6-1-2-7-14(12)24-17(15)22/h1-9H,(H2,20,21,23).
What are the key properties of 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea?
1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea has a molecular weight of 370.82 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-oxothieno[3,4-c]chromen-3-yl)urea is sourced from PubChem (CID 2817135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).