[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C23H30N4O2S — CID 11892607

IUPAC[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCn1c2ccccc2c2nnc(SCC(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)nc21
InChIInChI=1S/C23H30N4O2S/c1-5-27-18-9-7-6-8-17(18)21-22(27)24-23(26-25-21)30-13-20(28)29-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16-,19+/m1/s1
InChIKeyVQXFVYZNPDZIGK-MDZRGWNJSA-N
MW426.59 g/mol
LogP5.10
Rot. Bonds6

About [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 11892607) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID11892607
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCn1c2ccccc2c2nnc(SCC(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)nc21
InChIInChI=1S/C23H30N4O2S/c1-5-27-18-9-7-6-8-17(18)21-22(27)24-23(26-25-21)30-13-20(28)29-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16-,19+/m1/s1
InChIKeyVQXFVYZNPDZIGK-MDZRGWNJSA-N
XLogP5.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 11892607) is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CCn1c2ccccc2c2nnc(SCC(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)nc21.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is VQXFVYZNPDZIGK-MDZRGWNJSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-5-27-18-9-7-6-8-17(18)21-22(27)24-23(26-25-21)30-13-20(28)29-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16-,19+/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 426.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 11892607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).