(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide

C24H34N2O2S2 — CID 11866628

IUPAC(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H34N2O2S2/c1-6-26(7-2)23(28)14(3)17-8-10-24(5)12-18-20(15(4)19(24)21(17)27)25-22(30-18)16-9-11-29-13-16/h9,11,13-15,17,19,21,27H,6-8,10,12H2,1-5H3/t14-,15-,17-,19+,21-,24-/m0/s1
InChIKeyZQCZCDVKIPCHEE-SVZXJXMESA-N
MW446.68 g/mol
LogP5.43
Rot. Bonds5

About (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide

(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide (PubChem CID 11866628) has the molecular formula C24H34N2O2S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
PubChem CID11866628
Molecular FormulaC24H34N2O2S2
Molecular Weight446.68 g/mol
Exact Mass446.21
IUPAC Name(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H34N2O2S2/c1-6-26(7-2)23(28)14(3)17-8-10-24(5)12-18-20(15(4)19(24)21(17)27)25-22(30-18)16-9-11-29-13-16/h9,11,13-15,17,19,21,27H,6-8,10,12H2,1-5H3/t14-,15-,17-,19+,21-,24-/m0/s1
InChIKeyZQCZCDVKIPCHEE-SVZXJXMESA-N
XLogP5.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide (CID 11866628) is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The InChIKey is ZQCZCDVKIPCHEE-SVZXJXMESA-N. The full InChI is InChI=1S/C24H34N2O2S2/c1-6-26(7-2)23(28)14(3)17-8-10-24(5)12-18-20(15(4)19(24)21(17)27)25-22(30-18)16-9-11-29-13-16/h9,11,13-15,17,19,21,27H,6-8,10,12H2,1-5H3/t14-,15-,17-,19+,21-,24-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide has a molecular weight of 446.68 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 11866628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).