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

C18H12N2O3S — CID 2817139

IUPAC1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H12N2O3S/c21-17-15-13(12-8-4-5-9-14(12)23-17)10-24-16(15)20-18(22)19-11-6-2-1-3-7-11/h1-10H,(H2,19,20,22)
InChIKeyAYQIKVZPZNRPOC-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.65
Rot. Bonds2

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

1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea (PubChem CID 2817139) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea
PubChem CID2817139
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H12N2O3S/c21-17-15-13(12-8-4-5-9-14(12)23-17)10-24-16(15)20-18(22)19-11-6-2-1-3-7-11/h1-10H,(H2,19,20,22)
InChIKeyAYQIKVZPZNRPOC-UHFFFAOYSA-N
XLogP4.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea?
The IUPAC name of 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea (CID 2817139) is 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea.
What is the SMILES notation for 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea?
The canonical SMILES for 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12.
What is the InChIKey of 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea?
The InChIKey is AYQIKVZPZNRPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-17-15-13(12-8-4-5-9-14(12)23-17)10-24-16(15)20-18(22)19-11-6-2-1-3-7-11/h1-10H,(H2,19,20,22).
What are the key properties of 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea?
1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea has a molecular weight of 336.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylurea is sourced from PubChem (CID 2817139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).