dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate

C17H13NO6S — CID 102383185

IUPACdimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1sc(N)c2c(=O)oc3ccccc3c12
InChIInChI=1S/C17H13NO6S/c1-22-11(19)7-9(16(20)23-2)14-12-8-5-3-4-6-10(8)24-17(21)13(12)15(18)25-14/h3-7H,18H2,1-2H3/b9-7-
InChIKeyAZXQMXASGVXFDI-CLFYSBASSA-N
MW359.36 g/mol
LogP2.32
Rot. Bonds3

About dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate

dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate (PubChem CID 102383185) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate
PubChem CID102383185
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Namedimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1sc(N)c2c(=O)oc3ccccc3c12
InChIInChI=1S/C17H13NO6S/c1-22-11(19)7-9(16(20)23-2)14-12-8-5-3-4-6-10(8)24-17(21)13(12)15(18)25-14/h3-7H,18H2,1-2H3/b9-7-
InChIKeyAZXQMXASGVXFDI-CLFYSBASSA-N
XLogP2.32
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-amino-10-methoxybenzo[c]chromen-6-one
CID 18732397
dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
CID 102383188
dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
CID 44598317
2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate
CID 158161401
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886
methyl 2-methyl-4-oxo-3H-chromeno[3,4-b]pyrrole-1-carboxylate
CID 46873555
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
9-methoxy-[1]benzothiolo[3,2-c]chromen-6-one
CID 54450197
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
dibenzofuran-1-yl acetate
CID 14227245
ethyl dibenzofuran-1-carboxylate
CID 11858911
N-(6-oxobenzo[c]chromen-7-yl)acetamide
CID 69024767

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate (CID 102383185) is dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1sc(N)c2c(=O)oc3ccccc3c12.
What is the InChIKey of dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate?
The InChIKey is AZXQMXASGVXFDI-CLFYSBASSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-22-11(19)7-9(16(20)23-2)14-12-8-5-3-4-6-10(8)24-17(21)13(12)15(18)25-14/h3-7H,18H2,1-2H3/b9-7-.
What are the key properties of dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate?
dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate has a molecular weight of 359.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate is sourced from PubChem (CID 102383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).