5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid

C18H16N2O5S — CID 95130394

IUPAC5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid
SMILESCCN1C(=O)COc2cc3c(cc21)[C@H](c1ccc(C(=O)O)s1)CC(=O)N3
InChIInChI=1S/C18H16N2O5S/c1-2-20-12-5-9-10(14-3-4-15(26-14)18(23)24)6-16(21)19-11(9)7-13(12)25-8-17(20)22/h3-5,7,10H,2,6,8H2,1H3,(H,19,21)(H,23,24)/t10-/m1/s1
InChIKeyWUTUOMLDHVRENC-SNVBAGLBSA-N
MW372.40 g/mol
LogP2.67
Rot. Bonds3

About 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid

5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid (PubChem CID 95130394) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid
PubChem CID95130394
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid
SMILESCCN1C(=O)COc2cc3c(cc21)[C@H](c1ccc(C(=O)O)s1)CC(=O)N3
InChIInChI=1S/C18H16N2O5S/c1-2-20-12-5-9-10(14-3-4-15(26-14)18(23)24)6-16(21)19-11(9)7-13(12)25-8-17(20)22/h3-5,7,10H,2,6,8H2,1H3,(H,19,21)(H,23,24)/t10-/m1/s1
InChIKeyWUTUOMLDHVRENC-SNVBAGLBSA-N
XLogP2.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

(9R)-9-(2,1,3-benzothiadiazol-4-yl)-4-ethyl-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione
CID 95144264
5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
CID 95128503
(9R)-9-(5-methylthiophen-2-yl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1250110
9-(3-ethoxy-4-hydroxyphenyl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione
CID 169420516
9-(3-chloro-2-fluorophenyl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione
CID 171907621
(9S)-9-(8-hydroxyquinolin-2-yl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione
CID 95147338
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
(8S)-8-phenyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1252620
8-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 649015
3-ethyl-6-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035737
8-(5-bromo-2-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 2973010

Frequently Asked Questions

What is the IUPAC name of 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid (CID 95130394) is 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid is CCN1C(=O)COc2cc3c(cc21)[C@H](c1ccc(C(=O)O)s1)CC(=O)N3.
What is the InChIKey of 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid?
The InChIKey is WUTUOMLDHVRENC-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-20-12-5-9-10(14-3-4-15(26-14)18(23)24)6-16(21)19-11(9)7-13(12)25-8-17(20)22/h3-5,7,10H,2,6,8H2,1H3,(H,19,21)(H,23,24)/t10-/m1/s1.
What are the key properties of 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid?
5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 95130394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).