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

C21H20N2O4S — CID 87162813

IUPAC2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
SMILESNC(=O)[C@@H]1SCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c22-21(26)20-19-15(9-10-28-20)23(11-13-5-2-1-3-6-13)14-7-4-8-16(18(14)19)27-12-17(24)25/h1-8,20H,9-12H2,(H2,22,26)(H,24,25)/t20-/m1/s1
InChIKeyQVWKOXCJDIWXCP-HXUWFJFHSA-N
MW396.47 g/mol
LogP2.97
Rot. Bonds6

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

2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid (PubChem CID 87162813) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
PubChem CID87162813
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
SMILESNC(=O)[C@@H]1SCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c22-21(26)20-19-15(9-10-28-20)23(11-13-5-2-1-3-6-13)14-7-4-8-16(18(14)19)27-12-17(24)25/h1-8,20H,9-12H2,(H2,22,26)(H,24,25)/t20-/m1/s1
InChIKeyQVWKOXCJDIWXCP-HXUWFJFHSA-N
XLogP2.97
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid (CID 87162813) is 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid is NC(=O)[C@@H]1SCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1.
What is the InChIKey of 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
The InChIKey is QVWKOXCJDIWXCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-21(26)20-19-15(9-10-28-20)23(11-13-5-2-1-3-6-13)14-7-4-8-16(18(14)19)27-12-17(24)25/h1-8,20H,9-12H2,(H2,22,26)(H,24,25)/t20-/m1/s1.
What are the key properties of 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid?
2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid is sourced from PubChem (CID 87162813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).