methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate

C13H9NO4S — CID 2970985

IUPACmethyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate
SMILESCOC(=O)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C13H9NO4S/c1-17-13(16)14-11-10-8(6-19-11)7-4-2-3-5-9(7)18-12(10)15/h2-6H,1H3,(H,14,16)
InChIKeyXSICXJZLNGAXKZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.19
Rot. Bonds1

About methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate

methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate (PubChem CID 2970985) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate
PubChem CID2970985
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Namemethyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate
SMILESCOC(=O)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C13H9NO4S/c1-17-13(16)14-11-10-8(6-19-11)7-4-2-3-5-9(7)18-12(10)15/h2-6H,1H3,(H,14,16)
InChIKeyXSICXJZLNGAXKZ-UHFFFAOYSA-N
XLogP3.19
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate?
The IUPAC name of methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate (CID 2970985) is methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate.
What is the SMILES notation for methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate?
The canonical SMILES for methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate is COC(=O)Nc1scc2c1c(=O)oc1ccccc12.
What is the InChIKey of methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate?
The InChIKey is XSICXJZLNGAXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c1-17-13(16)14-11-10-8(6-19-11)7-4-2-3-5-9(7)18-12(10)15/h2-6H,1H3,(H,14,16).
What are the key properties of methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate?
methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate has a molecular weight of 275.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-oxothieno[3,4-c]chromen-3-yl)carbamate is sourced from PubChem (CID 2970985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).