methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate

C18H24N2O3S — CID 10472952

IUPACmethyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O3S/c1-23-16(21)10-6-5-9-15-17-14(12-24-15)20(18(22)19-17)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,19,22)/t14-,15-,17-/m0/s1
InChIKeyFVMNCONPIAKJNV-ZOBUZTSGSA-N
MW348.47 g/mol
LogP2.80
Rot. Bonds7

About methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate

methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate (PubChem CID 10472952) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
PubChem CID10472952
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Namemethyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O3S/c1-23-16(21)10-6-5-9-15-17-14(12-24-15)20(18(22)19-17)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,19,22)/t14-,15-,17-/m0/s1
InChIKeyFVMNCONPIAKJNV-ZOBUZTSGSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate with MolForge

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Related Compounds

4-phenyltellanylbutyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 156011406
5-phenyltellanylpentyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 156019652
5-[(S)-1,3-Bis-(3-bromo-benzyl)-2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl]-pentanoic acid methyl ester
CID 44277766
4-phenylselanylbutyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 156013022
4-(4-methylphenyl)selanylbutyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 156019707
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)pentanamide
CID 172459940
(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 10927976
cis-(-)-1,3-Dibenzylhexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric Acid
CID 10971943
N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 16674505
Se-benzyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentaneselenoate
CID 177646986
1'N-Benzyl Biotin
CID 10314840
(5E)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 11112646

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate (CID 10472952) is methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1.
What is the InChIKey of methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The InChIKey is FVMNCONPIAKJNV-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-23-16(21)10-6-5-9-15-17-14(12-24-15)20(18(22)19-17)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,19,22)/t14-,15-,17-/m0/s1.
What are the key properties of methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate has a molecular weight of 348.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate is sourced from PubChem (CID 10472952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).