2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid

C25H28N2O3S — CID 173396674

IUPAC2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-3-10-20(24(28)29)23-22-21(16-31-23)27(17(2)19-13-8-5-9-14-19)25(30)26(22)15-18-11-6-4-7-12-18/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3,(H,28,29)/t17-,21?,22?/m1/s1
InChIKeyKJHKBWKMCYAPEW-PPNDLDFTSA-N
MW436.58 g/mol
LogP5.31
Rot. Bonds7

About 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid

2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid (PubChem CID 173396674) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid.

Molecular Properties

Compound Name2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
PubChem CID173396674
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-3-10-20(24(28)29)23-22-21(16-31-23)27(17(2)19-13-8-5-9-14-19)25(30)26(22)15-18-11-6-4-7-12-18/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3,(H,28,29)/t17-,21?,22?/m1/s1
InChIKeyKJHKBWKMCYAPEW-PPNDLDFTSA-N
XLogP5.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate
CID 172805765
2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 86591115
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-furo[3,4-d]imidazole-2,6-dione
CID 67909427
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 11464295
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 92670087
(3aS,4Z,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 6504820
(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
CID 11730822
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid?
The IUPAC name of 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid (CID 173396674) is 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid.
What is the SMILES notation for 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid?
The canonical SMILES for 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid is CCCC(C(=O)O)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid?
The InChIKey is KJHKBWKMCYAPEW-PPNDLDFTSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-10-20(24(28)29)23-22-21(16-31-23)27(17(2)19-13-8-5-9-14-19)25(30)26(22)15-18-11-6-4-7-12-18/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3,(H,28,29)/t17-,21?,22?/m1/s1.
What are the key properties of 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid?
2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid has a molecular weight of 436.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid is sourced from PubChem (CID 173396674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).