dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate

C19H16N2O6S2 — CID 4784344

IUPACdimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H16N2O6S2/c1-26-18(22)15-11(16(19(23)27-2)28-17(15)20)9-21-12-7-3-5-10-6-4-8-13(14(10)12)29(21,24)25/h3-8H,9,20H2,1-2H3
InChIKeyBWLPKBVYXCCKNQ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.77
Rot. Bonds4

About dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate (PubChem CID 4784344) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate
PubChem CID4784344
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Namedimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H16N2O6S2/c1-26-18(22)15-11(16(19(23)27-2)28-17(15)20)9-21-12-7-3-5-10-6-4-8-13(14(10)12)29(21,24)25/h3-8H,9,20H2,1-2H3
InChIKeyBWLPKBVYXCCKNQ-UHFFFAOYSA-N
XLogP2.77
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate (CID 4784344) is dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate?
The InChIKey is BWLPKBVYXCCKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-26-18(22)15-11(16(19(23)27-2)28-17(15)20)9-21-12-7-3-5-10-6-4-8-13(14(10)12)29(21,24)25/h3-8H,9,20H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4784344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).