[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C19H17F3N2O5S — CID 162804403

IUPAC[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccs1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)10-3-1-4-11(7-10)23-18(26)29-13-9-28-15-12(8-27-16(13)15)24-17(25)14-5-2-6-30-14/h1-7,12-13,15-16H,8-9H2,(H,23,26)(H,24,25)/t12-,13-,15-,16+/m0/s1
InChIKeyDDHKGZPXZCRJCL-DARAHFNDSA-N
MW442.42 g/mol
LogP3.28
Rot. Bonds4

About [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 162804403) has the molecular formula C19H17F3N2O5S and a molecular weight of 442.42 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID162804403
Molecular FormulaC19H17F3N2O5S
Molecular Weight442.42 g/mol
Exact Mass442.08
IUPAC Name[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccs1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)10-3-1-4-11(7-10)23-18(26)29-13-9-28-15-12(8-27-16(13)15)24-17(25)14-5-2-6-30-14/h1-7,12-13,15-16H,8-9H2,(H,23,26)(H,24,25)/t12-,13-,15-,16+/m0/s1
InChIKeyDDHKGZPXZCRJCL-DARAHFNDSA-N
XLogP3.28
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 162804403) is [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccs1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DDHKGZPXZCRJCL-DARAHFNDSA-N. The full InChI is InChI=1S/C19H17F3N2O5S/c20-19(21,22)10-3-1-4-11(7-10)23-18(26)29-13-9-28-15-12(8-27-16(13)15)24-17(25)14-5-2-6-30-14/h1-7,12-13,15-16H,8-9H2,(H,23,26)(H,24,25)/t12-,13-,15-,16+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 442.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 162804403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).