ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C20H25NO4S — CID 2858538

IUPACethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIInChI=1S/C20H25NO4S/c1-5-11-7-8-14(26-11)16-15-12(22)9-20(3,4)10-13(15)25-18(21)17(16)19(23)24-6-2/h7-8,16H,5-6,9-10,21H2,1-4H3
InChIKeyJWYTUAYKDLDJNJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.80
Rot. Bonds4

About ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 2858538) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID2858538
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIInChI=1S/C20H25NO4S/c1-5-11-7-8-14(26-11)16-15-12(22)9-20(3,4)10-13(15)25-18(21)17(16)19(23)24-6-2/h7-8,16H,5-6,9-10,21H2,1-4H3
InChIKeyJWYTUAYKDLDJNJ-UHFFFAOYSA-N
XLogP3.80
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 2858538) is ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1.
What is the InChIKey of ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is JWYTUAYKDLDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-5-11-7-8-14(26-11)16-15-12(22)9-20(3,4)10-13(15)25-18(21)17(16)19(23)24-6-2/h7-8,16H,5-6,9-10,21H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 2858538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).