dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate

C17H13NO6S — CID 102383188

IUPACdimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
SMILESCOC(=O)C1=Cc2c(c(=O)oc3ccccc23)SC(N)=C1C(=O)OC
InChIInChI=1S/C17H13NO6S/c1-22-15(19)10-7-9-8-5-3-4-6-11(8)24-17(21)13(9)25-14(18)12(10)16(20)23-2/h3-7H,18H2,1-2H3
InChIKeyOFQVWISBKADREX-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.80
Rot. Bonds2

About dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate

dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate (PubChem CID 102383188) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
PubChem CID102383188
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Namedimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
SMILESCOC(=O)C1=Cc2c(c(=O)oc3ccccc23)SC(N)=C1C(=O)OC
InChIInChI=1S/C17H13NO6S/c1-22-15(19)10-7-9-8-5-3-4-6-11(8)24-17(21)13(9)25-14(18)12(10)16(20)23-2/h3-7H,18H2,1-2H3
InChIKeyOFQVWISBKADREX-UHFFFAOYSA-N
XLogP1.80
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate
CID 134915465
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate
CID 102406665
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
methyl 2-(carbamoylamino)-1-benzofuran-3-carboxylate
CID 122490038
3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
methyl 2-methyl-4-oxo-3H-chromeno[3,4-b]pyrrole-1-carboxylate
CID 46873555
dimethyl 1-oxoisochromene-3,4-dicarboxylate
CID 642350
4-(methoxymethyl)-2-oxochromene-3-carboxamide
CID 173091593
dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate
CID 102383185
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate?
The IUPAC name of dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate (CID 102383188) is dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate is COC(=O)C1=Cc2c(c(=O)oc3ccccc23)SC(N)=C1C(=O)OC.
What is the InChIKey of dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate?
The InChIKey is OFQVWISBKADREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-22-15(19)10-7-9-8-5-3-4-6-11(8)24-17(21)13(9)25-14(18)12(10)16(20)23-2/h3-7H,18H2,1-2H3.
What are the key properties of dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate?
dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate has a molecular weight of 359.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate is sourced from PubChem (CID 102383188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).