3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C23H31NO5S — CID 70805153

IUPAC3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(NC2CCC(O[C@@H]3CO[C@H]4OCC[C@H]43)CC2)c(C(=O)O)s1
InChIInChI=1S/C23H31NO5S/c1-23(2,3)10-8-16-12-18(20(30-16)21(25)26)24-14-4-6-15(7-5-14)29-19-13-28-22-17(19)9-11-27-22/h12,14-15,17,19,22,24H,4-7,9,11,13H2,1-3H3,(H,25,26)/t14?,15?,17-,19+,22+/m0/s1
InChIKeyOJBDCDMMLJXLDT-NNRLUZGNSA-N
MW433.57 g/mol
LogP4.34
Rot. Bonds5

About 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 70805153) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID70805153
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(NC2CCC(O[C@@H]3CO[C@H]4OCC[C@H]43)CC2)c(C(=O)O)s1
InChIInChI=1S/C23H31NO5S/c1-23(2,3)10-8-16-12-18(20(30-16)21(25)26)24-14-4-6-15(7-5-14)29-19-13-28-22-17(19)9-11-27-22/h12,14-15,17,19,22,24H,4-7,9,11,13H2,1-3H3,(H,25,26)/t14?,15?,17-,19+,22+/m0/s1
InChIKeyOJBDCDMMLJXLDT-NNRLUZGNSA-N
XLogP4.34
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 70805153) is 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC(C)(C)C#Cc1cc(NC2CCC(O[C@@H]3CO[C@H]4OCC[C@H]43)CC2)c(C(=O)O)s1.
What is the InChIKey of 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is OJBDCDMMLJXLDT-NNRLUZGNSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-23(2,3)10-8-16-12-18(20(30-16)21(25)26)24-14-4-6-15(7-5-14)29-19-13-28-22-17(19)9-11-27-22/h12,14-15,17,19,22,24H,4-7,9,11,13H2,1-3H3,(H,25,26)/t14?,15?,17-,19+,22+/m0/s1.
What are the key properties of 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 433.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 70805153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).