4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate

C63H67N7O8S4 — CID 160975577

IUPAC4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCCCOS(=O)(=O)c1ccc(C)cc1.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCOS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C32H33N5O4S2.C31H34N2O4S2/c1-4-35(5-2)32(38)31-29-25-10-6-8-12-27(25)37(30(29)26-11-7-9-13-28(26)42-31)21-23-20-36(34-33-23)18-19-41-43(39,40)24-16-14-22(3)15-17-24;1-4-32(5-2)31(34)30-28-24-12-6-8-14-26(24)33(29(28)25-13-7-9-15-27(25)38-30)20-10-11-21-37-39(35,36)23-18-16-22(3)17-19-23/h6-17,20,31H,4-5,18-19,21H2,1-3H3;6-9,12-19,30H,4-5,10-11,20-21H2,1-3H3
InChIKeySYUZGVXUPSXJQV-UHFFFAOYSA-N
MW1178.54 g/mol
LogP12.49
Rot. Bonds20

About 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate

4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 160975577) has the molecular formula C63H67N7O8S4 and a molecular weight of 1178.54 g/mol. Its IUPAC name is 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID160975577
Molecular FormulaC63H67N7O8S4
Molecular Weight1178.54 g/mol
Exact Mass1177.39
IUPAC Name4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCCCOS(=O)(=O)c1ccc(C)cc1.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCOS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C32H33N5O4S2.C31H34N2O4S2/c1-4-35(5-2)32(38)31-29-25-10-6-8-12-27(25)37(30(29)26-11-7-9-13-28(26)42-31)21-23-20-36(34-33-23)18-19-41-43(39,40)24-16-14-22(3)15-17-24;1-4-32(5-2)31(34)30-28-24-12-6-8-14-26(24)33(29(28)25-13-7-9-15-27(25)38-30)20-10-11-21-37-39(35,36)23-18-16-22(3)17-19-23/h6-17,20,31H,4-5,18-19,21H2,1-3H3;6-9,12-19,30H,4-5,10-11,20-21H2,1-3H3
InChIKeySYUZGVXUPSXJQV-UHFFFAOYSA-N
XLogP12.49
TPSA167.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.54
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate (CID 160975577) is 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate is CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCCCOS(=O)(=O)c1ccc(C)cc1.CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCOS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is SYUZGVXUPSXJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S2.C31H34N2O4S2/c1-4-35(5-2)32(38)31-29-25-10-6-8-12-27(25)37(30(29)26-11-7-9-13-28(26)42-31)21-23-20-36(34-33-23)18-19-41-43(39,40)24-16-14-22(3)15-17-24;1-4-32(5-2)31(34)30-28-24-12-6-8-14-26(24)33(29(28)25-13-7-9-15-27(25)38-30)20-10-11-21-37-39(35,36)23-18-16-22(3)17-19-23/h6-17,20,31H,4-5,18-19,21H2,1-3H3;6-9,12-19,30H,4-5,10-11,20-21H2,1-3H3.
What are the key properties of 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 1178.54 g/mol, XLogP of 12.49, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]butyl 4-methylbenzenesulfonate;2-[4-[[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160975577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).