1-[(3S,3aS,5aR,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-prop-2-enylurea

C20H27N3O3S — CID 11866217

IUPAC1-[(3S,3aS,5aR,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-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C20H27N3O3S/c1-5-8-21-18(25)23-19-22-15-11(3)14-16-12(10(2)17(24)26-16)6-7-20(14,4)9-13(15)27-19/h5,10-12,14,16H,1,6-9H2,2-4H3,(H2,21,22,23,25)/t10-,11-,12-,14+,16-,20+/m0/s1
InChIKeyYBWUDGKRCMLWRB-HQUSMKFUSA-N
MW389.52 g/mol
LogP3.70
Rot. Bonds3

About 1-[(3S,3aS,5aR,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-prop-2-enylurea

1-[(3S,3aS,5aR,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-prop-2-enylurea (PubChem CID 11866217) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,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-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3S,3aS,5aR,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-prop-2-enylurea
PubChem CID11866217
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(3S,3aS,5aR,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-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C20H27N3O3S/c1-5-8-21-18(25)23-19-22-15-11(3)14-16-12(10(2)17(24)26-16)6-7-20(14,4)9-13(15)27-19/h5,10-12,14,16H,1,6-9H2,2-4H3,(H2,21,22,23,25)/t10-,11-,12-,14+,16-,20+/m0/s1
InChIKeyYBWUDGKRCMLWRB-HQUSMKFUSA-N
XLogP3.70
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3S,3aS,5aR,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-prop-2-enylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,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-prop-2-enylurea?
The IUPAC name of 1-[(3S,3aS,5aR,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-prop-2-enylurea (CID 11866217) is 1-[(3S,3aS,5aR,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-prop-2-enylurea.
What is the SMILES notation for 1-[(3S,3aS,5aR,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-prop-2-enylurea?
The canonical SMILES for 1-[(3S,3aS,5aR,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-prop-2-enylurea is C=CCNC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C.
What is the InChIKey of 1-[(3S,3aS,5aR,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-prop-2-enylurea?
The InChIKey is YBWUDGKRCMLWRB-HQUSMKFUSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-8-21-18(25)23-19-22-15-11(3)14-16-12(10(2)17(24)26-16)6-7-20(14,4)9-13(15)27-19/h5,10-12,14,16H,1,6-9H2,2-4H3,(H2,21,22,23,25)/t10-,11-,12-,14+,16-,20+/m0/s1.
What are the key properties of 1-[(3S,3aS,5aR,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-prop-2-enylurea?
1-[(3S,3aS,5aR,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-prop-2-enylurea has a molecular weight of 389.52 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aR,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-prop-2-enylurea is sourced from PubChem (CID 11866217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).