2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid

C21H18N2O5S — CID 87162725

IUPAC2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
SMILESNC(=O)[C@@H]1SCC(=O)c2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1
InChIInChI=1S/C21H18N2O5S/c22-21(27)20-18-17-13(7-4-8-15(17)28-10-16(25)26)23(19(18)14(24)11-29-20)9-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,22,27)(H,25,26)/t20-/m1/s1
InChIKeyHGMQBTFWKOUCIR-HXUWFJFHSA-N
MW410.45 g/mol
LogP2.61
Rot. Bonds6

About 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid

2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid (PubChem CID 87162725) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
PubChem CID87162725
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
SMILESNC(=O)[C@@H]1SCC(=O)c2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1
InChIInChI=1S/C21H18N2O5S/c22-21(27)20-18-17-13(7-4-8-15(17)28-10-16(25)26)23(19(18)14(24)11-29-20)9-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,22,27)(H,25,26)/t20-/m1/s1
InChIKeyHGMQBTFWKOUCIR-HXUWFJFHSA-N
XLogP2.61
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid (CID 87162725) is 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid is NC(=O)[C@@H]1SCC(=O)c2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1.
What is the InChIKey of 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The InChIKey is HGMQBTFWKOUCIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18N2O5S/c22-21(27)20-18-17-13(7-4-8-15(17)28-10-16(25)26)23(19(18)14(24)11-29-20)9-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,22,27)(H,25,26)/t20-/m1/s1.
What are the key properties of 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid is sourced from PubChem (CID 87162725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).