(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

C24H30N2O4S — CID 162838597

IUPAC(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCOc1ccc(OC)c(Nc2nc3c(s2)C[C@@]2(C)CC[C@@H]4[C@@H](OC(=O)[C@H]4C)[C@H]2[C@H]3C)c1
InChIInChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13+,15-,19+,21+,24+/m0/s1
InChIKeyOPHGOBFTAAQRKZ-WLVGDKTDSA-N
MW442.58 g/mol
LogP5.16
Rot. Bonds4

About (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 162838597) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID162838597
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCOc1ccc(OC)c(Nc2nc3c(s2)C[C@@]2(C)CC[C@@H]4[C@@H](OC(=O)[C@H]4C)[C@H]2[C@H]3C)c1
InChIInChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13+,15-,19+,21+,24+/m0/s1
InChIKeyOPHGOBFTAAQRKZ-WLVGDKTDSA-N
XLogP5.16
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The IUPAC name of (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 162838597) is (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.
What is the SMILES notation for (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The canonical SMILES for (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is COc1ccc(OC)c(Nc2nc3c(s2)C[C@@]2(C)CC[C@@H]4[C@@H](OC(=O)[C@H]4C)[C@H]2[C@H]3C)c1.
What is the InChIKey of (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is OPHGOBFTAAQRKZ-WLVGDKTDSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13+,15-,19+,21+,24+/m0/s1.
What are the key properties of (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 442.58 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 162838597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).