1-(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-methylsulfanylphenyl)urea

C24H29N3O3S2 — CID 3667020

IUPAC1-(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-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)c1
InChIInChI=1S/C24H29N3O3S2/c1-12-16-8-9-24(3)11-17-19(13(2)18(24)20(16)30-21(12)28)26-23(32-17)27-22(29)25-14-6-5-7-15(10-14)31-4/h5-7,10,12-13,16,18,20H,8-9,11H2,1-4H3,(H2,25,26,27,29)
InChIKeyHPZHNFKBSGVHHP-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.76
Rot. Bonds3

About 1-(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-methylsulfanylphenyl)urea

1-(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-methylsulfanylphenyl)urea (PubChem CID 3667020) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-(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-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(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-methylsulfanylphenyl)urea
PubChem CID3667020
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name1-(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-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)c1
InChIInChI=1S/C24H29N3O3S2/c1-12-16-8-9-24(3)11-17-19(13(2)18(24)20(16)30-21(12)28)26-23(32-17)27-22(29)25-14-6-5-7-15(10-14)31-4/h5-7,10,12-13,16,18,20H,8-9,11H2,1-4H3,(H2,25,26,27,29)
InChIKeyHPZHNFKBSGVHHP-UHFFFAOYSA-N
XLogP5.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(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-methylsulfanylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(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-methylsulfanylphenyl)urea?
The IUPAC name of 1-(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-methylsulfanylphenyl)urea (CID 3667020) is 1-(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-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(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-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(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-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)c1.
What is the InChIKey of 1-(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-methylsulfanylphenyl)urea?
The InChIKey is HPZHNFKBSGVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-12-16-8-9-24(3)11-17-19(13(2)18(24)20(16)30-21(12)28)26-23(32-17)27-22(29)25-14-6-5-7-15(10-14)31-4/h5-7,10,12-13,16,18,20H,8-9,11H2,1-4H3,(H2,25,26,27,29).
What are the key properties of 1-(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-methylsulfanylphenyl)urea?
1-(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-methylsulfanylphenyl)urea has a molecular weight of 471.65 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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-methylsulfanylphenyl)urea is sourced from PubChem (CID 3667020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).