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

C32H29ClN2O11S4 — CID 159933495

IUPAC4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
SMILESCC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1ccsc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1ccsc1C2=O
InChIInChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-13(20)14-8(3-4-23-14)12(19)15(9)24-10;12-7-4-1-2-16-9(4)8(13)5-3-6(11(14)15)17-10(5)7;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;1H
InChIKeyVPXZHCIYZJQGAR-UHFFFAOYSA-N
MW781.31 g/mol
LogP4.87
Rot. Bonds7

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

4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride (PubChem CID 159933495) has the molecular formula C32H29ClN2O11S4 and a molecular weight of 781.31 g/mol. Its IUPAC name is 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Name4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
PubChem CID159933495
Molecular FormulaC32H29ClN2O11S4
Molecular Weight781.31 g/mol
Exact Mass780.03
IUPAC Name4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
SMILESCC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1ccsc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1ccsc1C2=O
InChIInChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-13(20)14-8(3-4-23-14)12(19)15(9)24-10;12-7-4-1-2-16-9(4)8(13)5-3-6(11(14)15)17-10(5)7;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;1H
InChIKeyVPXZHCIYZJQGAR-UHFFFAOYSA-N
XLogP4.87
TPSA213.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.31
LogP ≤ 54.87
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[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-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[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The IUPAC name of 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride (CID 159933495) is 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride.
What is the SMILES notation for 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The canonical SMILES for 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride is CC(C)OC(=O)CN.CC(C)OC(=O)CNC(=O)c1cc2c(s1)C(=O)c1ccsc1C2=O.Cl.O=C(O)c1cc2c(s1)C(=O)c1ccsc1C2=O.
What is the InChIKey of 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
The InChIKey is VPXZHCIYZJQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S2.C11H4O4S2.C5H11NO2.ClH/c1-7(2)22-11(18)6-17-16(21)10-5-9-13(20)14-8(3-4-23-14)12(19)15(9)24-10;12-7-4-1-2-16-9(4)8(13)5-3-6(11(14)15)17-10(5)7;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;1H.
What are the key properties of 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride?
4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride has a molecular weight of 781.31 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride is sourced from PubChem (CID 159933495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).