1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C21H20N6O3S — CID 16584773

IUPAC1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21
InChIInChI=1S/C21H20N6O3S/c1-3-26-17-11-7-5-9-15(17)21(19(26)29)27(16-10-6-4-8-14(16)12-30-21)18(28)13-31-20-22-23-24-25(20)2/h4-11H,3,12-13H2,1-2H3
InChIKeyXFUQYWDNGJGJPF-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.09
Rot. Bonds4

About 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584773) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584773
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21
InChIInChI=1S/C21H20N6O3S/c1-3-26-17-11-7-5-9-15(17)21(19(26)29)27(16-10-6-4-8-14(16)12-30-21)18(28)13-31-20-22-23-24-25(20)2/h4-11H,3,12-13H2,1-2H3
InChIKeyXFUQYWDNGJGJPF-UHFFFAOYSA-N
XLogP2.09
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584773) is 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21.
What is the InChIKey of 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is XFUQYWDNGJGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-3-26-17-11-7-5-9-15(17)21(19(26)29)27(16-10-6-4-8-14(16)12-30-21)18(28)13-31-20-22-23-24-25(20)2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 436.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).