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

C21H26O4S — CID 3879734

IUPACethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIInChI=1S/C21H26O4S/c1-6-13-8-9-16(26-13)19-17(20(23)24-7-2)12(3)25-15-11-21(4,5)10-14(22)18(15)19/h8-9,19H,6-7,10-11H2,1-5H3
InChIKeyJPZCTSVFFQFAFK-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.90
Rot. Bonds4

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

ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3879734) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3879734
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Nameethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIInChI=1S/C21H26O4S/c1-6-13-8-9-16(26-13)19-17(20(23)24-7-2)12(3)25-15-11-21(4,5)10-14(22)18(15)19/h8-9,19H,6-7,10-11H2,1-5H3
InChIKeyJPZCTSVFFQFAFK-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 2-amino-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3250009
ethyl 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858017
methyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2889709
ethyl 2-amino-4-(5-ethyl-2-thienyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858538
ethyl 2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3115240
methyl 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 649942
ethyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3120990
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4918016
ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858178
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7071346
2-[(5-Ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249753
4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione
CID 71713947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 3879734) is ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(C)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1.
What is the InChIKey of ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is JPZCTSVFFQFAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-6-13-8-9-16(26-13)19-17(20(23)24-7-2)12(3)25-15-11-21(4,5)10-14(22)18(15)19/h8-9,19H,6-7,10-11H2,1-5H3.
What are the key properties of ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3879734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).