4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride

C35H41ClN2O11S4 — CID 159613151

IUPAC4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
SMILESC.C.C.CC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1sccc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1sccc1C2=O
InChIInChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.3CH4.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-12(19)8-3-4-23-14(8)13(20)15(9)24-10;12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;1-4(2)8-5(7)3-6;;;;/h3-5,7H,6H2,1-2H3,(H,17,21);1-3H,(H,14,15);4H,3,6H2,1-2H3;3*1H4;1H
InChIKeyUJLLYYNUAVIMGK-UHFFFAOYSA-N
MW829.44 g/mol
LogP6.78
Rot. Bonds7

About 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride

4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride (PubChem CID 159613151) has the molecular formula C35H41ClN2O11S4 and a molecular weight of 829.44 g/mol. Its IUPAC name is 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Name4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
PubChem CID159613151
Molecular FormulaC35H41ClN2O11S4
Molecular Weight829.44 g/mol
Exact Mass828.13
IUPAC Name4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
SMILESC.C.C.CC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1sccc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1sccc1C2=O
InChIInChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.3CH4.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-12(19)8-3-4-23-14(8)13(20)15(9)24-10;12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;1-4(2)8-5(7)3-6;;;;/h3-5,7H,6H2,1-2H3,(H,17,21);1-3H,(H,14,15);4H,3,6H2,1-2H3;3*1H4;1H
InChIKeyUJLLYYNUAVIMGK-UHFFFAOYSA-N
XLogP6.78
TPSA213.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.44
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The IUPAC name of 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride (CID 159613151) is 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride.
What is the SMILES notation for 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The canonical SMILES for 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride is C.C.C.CC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1sccc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1sccc1C2=O.
What is the InChIKey of 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The InChIKey is UJLLYYNUAVIMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.3CH4.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-12(19)8-3-4-23-14(8)13(20)15(9)24-10;12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;1-4(2)8-5(7)3-6;;;;/h3-5,7H,6H2,1-2H3,(H,17,21);1-3H,(H,14,15);4H,3,6H2,1-2H3;3*1H4;1H.
What are the key properties of 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride has a molecular weight of 829.44 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride is sourced from PubChem (CID 159613151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).