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

C25H28Br2N2O5S — CID 21146875

IUPACmethyl 5-[(4S)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@H]1C2C(CS1(=O)=O)N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1
InChIInChI=1S/C25H28Br2N2O5S/c1-34-23(30)11-3-2-10-22-24-21(16-35(22,32)33)28(14-17-6-4-8-19(26)12-17)25(31)29(24)15-18-7-5-9-20(27)13-18/h4-9,12-13,21-22,24H,2-3,10-11,14-16H2,1H3/t21?,22-,24?/m0/s1
InChIKeyFAJDYRCRPWTHCR-MHIUNMELSA-N
MW628.38 g/mol
LogP4.92
Rot. Bonds9

About 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

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 (PubChem CID 21146875) has the molecular formula C25H28Br2N2O5S and a molecular weight of 628.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 5-[(4S)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID21146875
Molecular FormulaC25H28Br2N2O5S
Molecular Weight628.38 g/mol
Exact Mass626.01
IUPAC Namemethyl 5-[(4S)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@H]1C2C(CS1(=O)=O)N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1
InChIInChI=1S/C25H28Br2N2O5S/c1-34-23(30)11-3-2-10-22-24-21(16-35(22,32)33)28(14-17-6-4-8-19(26)12-17)25(31)29(24)15-18-7-5-9-20(27)13-18/h4-9,12-13,21-22,24H,2-3,10-11,14-16H2,1H3/t21?,22-,24?/m0/s1
InChIKeyFAJDYRCRPWTHCR-MHIUNMELSA-N
XLogP4.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC[C@H]1C2C(CS1(=O)=O)N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1.
What is the InChIKey of 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?
The InChIKey is FAJDYRCRPWTHCR-MHIUNMELSA-N. The full InChI is InChI=1S/C25H28Br2N2O5S/c1-34-23(30)11-3-2-10-22-24-21(16-35(22,32)33)28(14-17-6-4-8-19(26)12-17)25(31)29(24)15-18-7-5-9-20(27)13-18/h4-9,12-13,21-22,24H,2-3,10-11,14-16H2,1H3/t21?,22-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.38 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21146875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).