ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate

C16H13NO5S — CID 15988010

IUPACethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C16H13NO5S/c1-2-21-13(18)8-17-15(19)12-7-10-14(23-12)9-5-3-4-6-11(9)22-16(10)20/h3-7H,2,8H2,1H3,(H,17,19)
InChIKeyNUIQRWIJMKUWKM-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate

ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate (PubChem CID 15988010) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate
PubChem CID15988010
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Nameethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C16H13NO5S/c1-2-21-13(18)8-17-15(19)12-7-10-14(23-12)9-5-3-4-6-11(9)22-16(10)20/h3-7H,2,8H2,1H3,(H,17,19)
InChIKeyNUIQRWIJMKUWKM-UHFFFAOYSA-N
XLogP2.30
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate (CID 15988010) is ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1.
What is the InChIKey of ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate?
The InChIKey is NUIQRWIJMKUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-2-21-13(18)8-17-15(19)12-7-10-14(23-12)9-5-3-4-6-11(9)22-16(10)20/h3-7H,2,8H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate?
ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate has a molecular weight of 331.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxothieno[3,2-c]chromene-2-carbonyl)amino]acetate is sourced from PubChem (CID 15988010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).