methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C25H30N2O3S — CID 10895448

IUPACmethyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-30-23(28)15-9-8-14-22-24-21(18-31-22)26(16-19-10-4-2-5-11-19)25(29)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21-22,24H,8-9,14-18H2,1H3/t21-,22-,24-/m0/s1
InChIKeyBYKIUQGQPWHSRX-FIXSFTCYSA-N
MW438.59 g/mol
LogP4.71
Rot. Bonds9

About methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate

methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 10895448) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID10895448
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Namemethyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-30-23(28)15-9-8-14-22-24-21(18-31-22)26(16-19-10-4-2-5-11-19)25(29)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21-22,24H,8-9,14-18H2,1H3/t21-,22-,24-/m0/s1
InChIKeyBYKIUQGQPWHSRX-FIXSFTCYSA-N
XLogP4.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dibenzyltetrahydro-1h-thieno[3,4-d]imidazole-2,4-dione
CID 118509
(3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione
CID 119817
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-(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
(3S,7R,7aR)-dimethyl 6-benzyl-2,2-dimethyl-5-oxohexahydroimidazo[5,1-b]thiazole-3,7-dicarboxylate
CID 90148315
(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
methyl 5-[(4S)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 21146875
5-[(S)-1,3-Bis-(3-bromo-benzyl)-2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl]-pentanoic acid
CID 44277665
benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 474116
(3aS,4S,6aR)-1,3-dibenzyl-4-(3-methoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9843716

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 10895448) is methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is BYKIUQGQPWHSRX-FIXSFTCYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-30-23(28)15-9-8-14-22-24-21(18-31-22)26(16-19-10-4-2-5-11-19)25(29)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21-22,24H,8-9,14-18H2,1H3/t21-,22-,24-/m0/s1.
What are the key properties of methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 438.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 10895448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).