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-(4-phenoxyphenyl)urea

C29H31N3O4S — CID 11882520

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-(4-phenoxyphenyl)urea
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C29H31N3O4S/c1-16-21-13-14-29(3)15-22-24(17(2)23(29)25(21)36-26(16)33)31-28(37-22)32-27(34)30-18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17,21,23,25H,13-15H2,1-3H3,(H2,30,31,32,34)/t16-,17-,21-,23+,25-,29-/m0/s1
InChIKeyXCNGYCOFCDCVJZ-CQVCLXAUSA-N
MW517.65 g/mol
LogP6.83
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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea (PubChem CID 11882520) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea
PubChem CID11882520
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
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-(4-phenoxyphenyl)urea
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C29H31N3O4S/c1-16-21-13-14-29(3)15-22-24(17(2)23(29)25(21)36-26(16)33)31-28(37-22)32-27(34)30-18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17,21,23,25H,13-15H2,1-3H3,(H2,30,31,32,34)/t16-,17-,21-,23+,25-,29-/m0/s1
InChIKeyXCNGYCOFCDCVJZ-CQVCLXAUSA-N
XLogP6.83
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea (CID 11882520) 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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)nc3[C@@H](C)[C@H]21.
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-(4-phenoxyphenyl)urea?
The InChIKey is XCNGYCOFCDCVJZ-CQVCLXAUSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-16-21-13-14-29(3)15-22-24(17(2)23(29)25(21)36-26(16)33)31-28(37-22)32-27(34)30-18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17,21,23,25H,13-15H2,1-3H3,(H2,30,31,32,34)/t16-,17-,21-,23+,25-,29-/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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea has a molecular weight of 517.65 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11882520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).