methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

C18H24N2O5S — CID 11867354

IUPACmethyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C18H24N2O5S/c1-10-4-11(2)6-12(5-10)19-18(26)20-13-7-24-17-14(8-25-16(13)17)23-9-15(21)22-3/h4-6,13-14,16-17H,7-9H2,1-3H3,(H2,19,20,26)/t13-,14+,16+,17+/m0/s1
InChIKeyQVXKSOYAMBAZSU-XOSAIJSUSA-N
MW380.47 g/mol
LogP1.31
Rot. Bonds5

About methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (PubChem CID 11867354) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
PubChem CID11867354
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C18H24N2O5S/c1-10-4-11(2)6-12(5-10)19-18(26)20-13-7-24-17-14(8-25-16(13)17)23-9-15(21)22-3/h4-6,13-14,16-17H,7-9H2,1-3H3,(H2,19,20,26)/t13-,14+,16+,17+/m0/s1
InChIKeyQVXKSOYAMBAZSU-XOSAIJSUSA-N
XLogP1.31
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-(cyclohexylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883983
methyl 2-[[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 26763399
[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11867370
[(3S,3aR,6R,6aS)-3-(cyclohexylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11867400
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 11867411
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884129
methyl 2-[[(3R,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 175605595
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867404
[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
CID 101742142
1-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)urea
CID 162414640
[(3S,3aR,6R,6aS)-3-(phenylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11867384
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11867476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (CID 11867354) is methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The InChIKey is QVXKSOYAMBAZSU-XOSAIJSUSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-10-4-11(2)6-12(5-10)19-18(26)20-13-7-24-17-14(8-25-16(13)17)23-9-15(21)22-3/h4-6,13-14,16-17H,7-9H2,1-3H3,(H2,19,20,26)/t13-,14+,16+,17+/m0/s1.
What are the key properties of methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate has a molecular weight of 380.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is sourced from PubChem (CID 11867354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).