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

C31H40N2O3S — CID 172805765

IUPAChexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate
SMILESCCCCCCOC(=O)C(CCC)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1
InChIInChI=1S/C31H40N2O3S/c1-4-6-7-14-20-36-30(34)26(15-5-2)29-28-27(22-37-29)33(23(3)25-18-12-9-13-19-25)31(35)32(28)21-24-16-10-8-11-17-24/h8-13,16-19,23,27-28H,4-7,14-15,20-22H2,1-3H3/t23-,27?,28?/m1/s1
InChIKeyRMHXJMOESAJCNJ-YHHYGRTJSA-N
MW520.74 g/mol
LogP7.35
Rot. Bonds12

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

hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate (PubChem CID 172805765) has the molecular formula C31H40N2O3S and a molecular weight of 520.74 g/mol. Its IUPAC name is hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate.

Molecular Properties

Compound Namehexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate
PubChem CID172805765
Molecular FormulaC31H40N2O3S
Molecular Weight520.74 g/mol
Exact Mass520.28
IUPAC Namehexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate
SMILESCCCCCCOC(=O)C(CCC)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1
InChIInChI=1S/C31H40N2O3S/c1-4-6-7-14-20-36-30(34)26(15-5-2)29-28-27(22-37-29)33(23(3)25-18-12-9-13-19-25)31(35)32(28)21-24-16-10-8-11-17-24/h8-13,16-19,23,27-28H,4-7,14-15,20-22H2,1-3H3/t23-,27?,28?/m1/s1
InChIKeyRMHXJMOESAJCNJ-YHHYGRTJSA-N
XLogP7.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 57.35
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate?
The IUPAC name of hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate (CID 172805765) is hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate.
What is the SMILES notation for hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate?
The canonical SMILES for hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate is CCCCCCOC(=O)C(CCC)=C1SCC2C1N(Cc1ccccc1)C(=O)N2[C@H](C)c1ccccc1.
What is the InChIKey of hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate?
The InChIKey is RMHXJMOESAJCNJ-YHHYGRTJSA-N. The full InChI is InChI=1S/C31H40N2O3S/c1-4-6-7-14-20-36-30(34)26(15-5-2)29-28-27(22-37-29)33(23(3)25-18-12-9-13-19-25)31(35)32(28)21-24-16-10-8-11-17-24/h8-13,16-19,23,27-28H,4-7,14-15,20-22H2,1-3H3/t23-,27?,28?/m1/s1.
What are the key properties of hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate?
hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate has a molecular weight of 520.74 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate is sourced from PubChem (CID 172805765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).