7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid

C15H12N2O4S2 — CID 162226373

IUPAC7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid
SMILESNc1ccc2c(c1)OCC(=O)N2.O=C(O)c1cc2sccc2s1
InChIInChI=1S/C8H8N2O2.C7H4O2S2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6;8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,4,9H2,(H,10,11);1-3H,(H,8,9)
InChIKeyZUUYKNDKSHYCIP-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.26
Rot. Bonds1

About 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid

7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 162226373) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID162226373
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid
SMILESNc1ccc2c(c1)OCC(=O)N2.O=C(O)c1cc2sccc2s1
InChIInChI=1S/C8H8N2O2.C7H4O2S2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6;8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,4,9H2,(H,10,11);1-3H,(H,8,9)
InChIKeyZUUYKNDKSHYCIP-UHFFFAOYSA-N
XLogP3.26
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-amino-4H-1,4-benzoxazine-3-thione
CID 86593929
7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid
CID 158765860
5-amino-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722215
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
7-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 42470661
7-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 13090333
6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid
CID 159959810
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 74233993
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250

Frequently Asked Questions

What is the IUPAC name of 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid (CID 162226373) is 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid is Nc1ccc2c(c1)OCC(=O)N2.O=C(O)c1cc2sccc2s1.
What is the InChIKey of 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is ZUUYKNDKSHYCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.C7H4O2S2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6;8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,4,9H2,(H,10,11);1-3H,(H,8,9).
What are the key properties of 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid?
7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 3.26, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 162226373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).