1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea

C25H31N3O5S — CID 11866236

IUPAC1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1
InChIInChI=1S/C25H31N3O5S/c1-12-17-6-7-25(3)11-18-20(13(2)19(25)21(17)33-22(12)29)27-24(34-18)28-23(30)26-14-8-15(31-4)10-16(9-14)32-5/h8-10,12-13,17,19,21H,6-7,11H2,1-5H3,(H2,26,27,28,30)/t12-,13-,17-,19+,21-,25-/m0/s1
InChIKeyLETUUPIFZNJDBV-CTXAANIYSA-N
MW485.61 g/mol
LogP5.06
Rot. Bonds4

About 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea

1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 11866236) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID11866236
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1
InChIInChI=1S/C25H31N3O5S/c1-12-17-6-7-25(3)11-18-20(13(2)19(25)21(17)33-22(12)29)27-24(34-18)28-23(30)26-14-8-15(31-4)10-16(9-14)32-5/h8-10,12-13,17,19,21H,6-7,11H2,1-5H3,(H2,26,27,28,30)/t12-,13-,17-,19+,21-,25-/m0/s1
InChIKeyLETUUPIFZNJDBV-CTXAANIYSA-N
XLogP5.06
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea (CID 11866236) is 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1.
What is the InChIKey of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is LETUUPIFZNJDBV-CTXAANIYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-12-17-6-7-25(3)11-18-20(13(2)19(25)21(17)33-22(12)29)27-24(34-18)28-23(30)26-14-8-15(31-4)10-16(9-14)32-5/h8-10,12-13,17,19,21H,6-7,11H2,1-5H3,(H2,26,27,28,30)/t12-,13-,17-,19+,21-,25-/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea?
1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 485.61 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 11866236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).