2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane

C25H32N2O4S2 — CID 123954152

IUPAC2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane
SMILESCC.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCOS(C)(=O)=O
InChIInChI=1S/C23H26N2O4S2.C2H6/c1-4-24(5-2)23(26)22-20-16-10-6-8-12-18(16)25(14-15-29-31(3,27)28)21(20)17-11-7-9-13-19(17)30-22;1-2/h6-13,22H,4-5,14-15H2,1-3H3;1-2H3
InChIKeyBAEJEHIENFCWBP-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.33
Rot. Bonds7

About 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane

2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane (PubChem CID 123954152) has the molecular formula C25H32N2O4S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane.

Molecular Properties

Compound Name2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane
PubChem CID123954152
Molecular FormulaC25H32N2O4S2
Molecular Weight488.68 g/mol
Exact Mass488.18
IUPAC Name2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane
SMILESCC.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCOS(C)(=O)=O
InChIInChI=1S/C23H26N2O4S2.C2H6/c1-4-24(5-2)23(26)22-20-16-10-6-8-12-18(16)25(14-15-29-31(3,27)28)21(20)17-11-7-9-13-19(17)30-22;1-2/h6-13,22H,4-5,14-15H2,1-3H3;1-2H3
InChIKeyBAEJEHIENFCWBP-UHFFFAOYSA-N
XLogP5.33
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane?
The IUPAC name of 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane (CID 123954152) is 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane.
What is the SMILES notation for 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane?
The canonical SMILES for 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane is CC.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCOS(C)(=O)=O.
What is the InChIKey of 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane?
The InChIKey is BAEJEHIENFCWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2.C2H6/c1-4-24(5-2)23(26)22-20-16-10-6-8-12-18(16)25(14-15-29-31(3,27)28)21(20)17-11-7-9-13-19(17)30-22;1-2/h6-13,22H,4-5,14-15H2,1-3H3;1-2H3.
What are the key properties of 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane?
2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane has a molecular weight of 488.68 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane is sourced from PubChem (CID 123954152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).