[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C20H21NO4S — CID 16512773

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H21NO4S/c1-4-21(10-13(2)3)18(22)12-25-20(23)17-9-14-11-24-16-8-6-5-7-15(16)19(14)26-17/h5-9H,2,4,10-12H2,1,3H3
InChIKeyIGNHPJGBSLEBEQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.89
Rot. Bonds6

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 16512773) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID16512773
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H21NO4S/c1-4-21(10-13(2)3)18(22)12-25-20(23)17-9-14-11-24-16-8-6-5-7-15(16)19(14)26-17/h5-9H,2,4,10-12H2,1,3H3
InChIKeyIGNHPJGBSLEBEQ-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 16512773) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is IGNHPJGBSLEBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-21(10-13(2)3)18(22)12-25-20(23)17-9-14-11-24-16-8-6-5-7-15(16)19(14)26-17/h5-9H,2,4,10-12H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 16512773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).