[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C24H27N3O4S — CID 42928921

IUPAC[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CSC(CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)C2N1
InChIInChI=1S/C24H27N3O4S/c28-21(9-5-4-8-20-22-19(15-32-20)26-24(30)27-22)31-14-16-10-12-17(13-11-16)23(29)25-18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2,(H,25,29)(H2,26,27,30)
InChIKeyFEZACHQFTVYVRQ-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.71
Rot. Bonds9

About [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 42928921) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID42928921
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CSC(CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)C2N1
InChIInChI=1S/C24H27N3O4S/c28-21(9-5-4-8-20-22-19(15-32-20)26-24(30)27-22)31-14-16-10-12-17(13-11-16)23(29)25-18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2,(H,25,29)(H2,26,27,30)
InChIKeyFEZACHQFTVYVRQ-UHFFFAOYSA-N
XLogP3.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102160114
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 154725902
tritylsulfanyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 140802201
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931
(4-hydroxyphenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87282461
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-benzoylbenzamide
CID 124786997
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 42928921) is [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is O=C1NC2CSC(CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)C2N1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is FEZACHQFTVYVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-21(9-5-4-8-20-22-19(15-32-20)26-24(30)27-22)31-14-16-10-12-17(13-11-16)23(29)25-18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2,(H,25,29)(H2,26,27,30).
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 453.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 42928921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).