methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C25H29N3O6S — CID 11867399

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H29N3O6S/c1-14(2)15-7-9-17(10-8-15)27-25(30)34-20-13-33-21-19(12-32-22(20)21)28-24(35)26-18-6-4-5-16(11-18)23(29)31-3/h4-11,14,19-22H,12-13H2,1-3H3,(H,27,30)(H2,26,28,35)/t19-,20+,21+,22+/m0/s1
InChIKeyGJTBZHLAPVIEOU-DXBBTUNJSA-N
MW499.59 g/mol
LogP3.67
Rot. Bonds6

About methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 11867399) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
PubChem CID11867399
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H29N3O6S/c1-14(2)15-7-9-17(10-8-15)27-25(30)34-20-13-33-21-19(12-32-22(20)21)28-24(35)26-18-6-4-5-16(11-18)23(29)31-3/h4-11,14,19-22H,12-13H2,1-3H3,(H,27,30)(H2,26,28,35)/t19-,20+,21+,22+/m0/s1
InChIKeyGJTBZHLAPVIEOU-DXBBTUNJSA-N
XLogP3.67
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 11867399) is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The InChIKey is GJTBZHLAPVIEOU-DXBBTUNJSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-14(2)15-7-9-17(10-8-15)27-25(30)34-20-13-33-21-19(12-32-22(20)21)28-24(35)26-18-6-4-5-16(11-18)23(29)31-3/h4-11,14,19-22H,12-13H2,1-3H3,(H,27,30)(H2,26,28,35)/t19-,20+,21+,22+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 499.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-propan-2-ylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 11867399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).