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

C18H21NO4S — CID 3120990

IUPACethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-4-22-17(21)15-14(12-6-5-7-24-12)13-10(20)8-18(2,3)9-11(13)23-16(15)19/h5-7,14H,4,8-9,19H2,1-3H3
InChIKeyXTDLKZYNBFTMOO-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.24
Rot. Bonds3

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

ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3120990) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3120990
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-4-22-17(21)15-14(12-6-5-7-24-12)13-10(20)8-18(2,3)9-11(13)23-16(15)19/h5-7,14H,4,8-9,19H2,1-3H3
InChIKeyXTDLKZYNBFTMOO-UHFFFAOYSA-N
XLogP3.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737881
Ethyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 2859008
ethyl 6-amino-5-cyano-2-propyl-4-(2-thienyl)-4H-pyran-3-carboxylate
CID 2839060
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
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4918016
Propyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 651766
ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate (CID 3120990) is ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1.
What is the InChIKey of ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is XTDLKZYNBFTMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-22-17(21)15-14(12-6-5-7-24-12)13-10(20)8-18(2,3)9-11(13)23-16(15)19/h5-7,14H,4,8-9,19H2,1-3H3.
What are the key properties of ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3120990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).