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

C17H23N3O6S — CID 11867360

IUPAC2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
SMILESCOc1cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC(N)=O)cc(OC)c1
InChIInChI=1S/C17H23N3O6S/c1-22-10-3-9(4-11(5-10)23-2)19-17(27)20-12-6-25-16-13(7-26-15(12)16)24-8-14(18)21/h3-5,12-13,15-16H,6-8H2,1-2H3,(H2,18,21)(H2,19,20,27)/t12-,13+,15+,16+/m0/s1
InChIKeyOENQESMOTAIALW-SJXGUFTOSA-N
MW397.45 g/mol
LogP0.03
Rot. Bonds7

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

2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide (PubChem CID 11867360) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
PubChem CID11867360
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
SMILESCOc1cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC(N)=O)cc(OC)c1
InChIInChI=1S/C17H23N3O6S/c1-22-10-3-9(4-11(5-10)23-2)19-17(27)20-12-6-25-16-13(7-26-15(12)16)24-8-14(18)21/h3-5,12-13,15-16H,6-8H2,1-2H3,(H2,18,21)(H2,19,20,27)/t12-,13+,15+,16+/m0/s1
InChIKeyOENQESMOTAIALW-SJXGUFTOSA-N
XLogP0.03
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867403
2-[[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883268
N-[6-(2-amino-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 73132926
methyl 3-[[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867367
N-[6-(2-amino-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide
CID 73132932
2-[[(3R,3aR,6R,6aR)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162796412
2-[[3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 73133588
1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea
CID 73138552
1-(3,5-dimethoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
CID 73138668
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 162807624
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867414

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The IUPAC name of 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide (CID 11867360) is 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide.
What is the SMILES notation for 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The canonical SMILES for 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide is COc1cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC(N)=O)cc(OC)c1.
What is the InChIKey of 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The InChIKey is OENQESMOTAIALW-SJXGUFTOSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-22-10-3-9(4-11(5-10)23-2)19-17(27)20-12-6-25-16-13(7-26-15(12)16)24-8-14(18)21/h3-5,12-13,15-16H,6-8H2,1-2H3,(H2,18,21)(H2,19,20,27)/t12-,13+,15+,16+/m0/s1.
What are the key properties of 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide has a molecular weight of 397.45 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide is sourced from PubChem (CID 11867360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).