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

C17H19NO4S — CID 2889709

IUPACmethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIInChI=1S/C17H19NO4S/c1-17(2)7-9(19)12-10(8-17)22-15(18)14(16(20)21-3)13(12)11-5-4-6-23-11/h4-6,13H,7-8,18H2,1-3H3
InChIKeyHPGUVJXGSOQLHH-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.85
Rot. Bonds2

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

methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 2889709) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID2889709
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIInChI=1S/C17H19NO4S/c1-17(2)7-9(19)12-10(8-17)22-15(18)14(16(20)21-3)13(12)11-5-4-6-23-11/h4-6,13H,7-8,18H2,1-3H3
InChIKeyHPGUVJXGSOQLHH-UHFFFAOYSA-N
XLogP2.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate (CID 2889709) is methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1.
What is the InChIKey of methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is HPGUVJXGSOQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-17(2)7-9(19)12-10(8-17)22-15(18)14(16(20)21-3)13(12)11-5-4-6-23-11/h4-6,13H,7-8,18H2,1-3H3.
What are the key properties of methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 2889709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).