4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid

C19H15NO3S — CID 155782183

IUPAC4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
SMILESO=C(O)CCC(=O)n1c2c(c3ccccc31)CSc1ccccc1-2
InChIInChI=1S/C19H15NO3S/c21-17(9-10-18(22)23)20-15-7-3-1-5-12(15)14-11-24-16-8-4-2-6-13(16)19(14)20/h1-8H,9-11H2,(H,22,23)
InChIKeyVZFINWMZJLDMCU-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.42
Rot. Bonds3

About 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid

4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid (PubChem CID 155782183) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
PubChem CID155782183
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
SMILESO=C(O)CCC(=O)n1c2c(c3ccccc31)CSc1ccccc1-2
InChIInChI=1S/C19H15NO3S/c21-17(9-10-18(22)23)20-15-7-3-1-5-12(15)14-11-24-16-8-4-2-6-13(16)19(14)20/h1-8H,9-11H2,(H,22,23)
InChIKeyVZFINWMZJLDMCU-UHFFFAOYSA-N
XLogP4.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-(4-methylphenyl)-6H-thiochromeno[4,3-b]indole
CID 170896750
4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
CID 96582906
4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
CID 676859
4-oxo-4-(2-phenylbenzimidazol-1-yl)butanoic acid
CID 5063672
11-[2-(dimethylamino)ethyl]-6H-thiochromeno[4,3-b]indol-8-ol
CID 11638405
5-bromo-1-carbazol-9-ylpentan-1-one
CID 122483241
N,N-diethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517068
1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123938713
6-bromo-1-carbazol-9-ylhexan-1-one
CID 122483233
4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 53212909
7-chloro-6H-thiochromeno[3,4-c]quinoline
CID 10589078
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid (CID 155782183) is 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid is O=C(O)CCC(=O)n1c2c(c3ccccc31)CSc1ccccc1-2.
What is the InChIKey of 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid?
The InChIKey is VZFINWMZJLDMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c21-17(9-10-18(22)23)20-15-7-3-1-5-12(15)14-11-24-16-8-4-2-6-13(16)19(14)20/h1-8H,9-11H2,(H,22,23).
What are the key properties of 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid?
4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid is sourced from PubChem (CID 155782183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).