(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

C18H27N3O5S — CID 123351480

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCCN1C(=O)NC2CSC(CCCCC(=O)On3c(O)ccc3O)C21
InChIInChI=1S/C18H27N3O5S/c1-2-3-10-20-17-12(19-18(20)25)11-27-13(17)6-4-5-7-16(24)26-21-14(22)8-9-15(21)23/h8-9,12-13,17,22-23H,2-7,10-11H2,1H3,(H,19,25)
InChIKeyZKSCKFOXKFBBRM-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.09
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 123351480) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID123351480
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCCN1C(=O)NC2CSC(CCCCC(=O)On3c(O)ccc3O)C21
InChIInChI=1S/C18H27N3O5S/c1-2-3-10-20-17-12(19-18(20)25)11-27-13(17)6-4-5-7-16(24)26-21-14(22)8-9-15(21)23/h8-9,12-13,17,22-23H,2-7,10-11H2,1H3,(H,19,25)
InChIKeyZKSCKFOXKFBBRM-UHFFFAOYSA-N
XLogP2.09
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 87758275
(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
(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate
CID 123861895
5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
CID 88567841
methyl 5-(2-oxo-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 146286850
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 90865614
13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
CID 159449565
5-[(3aR,4R,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141398828
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 87757658

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate (CID 123351480) is (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate is CCCCN1C(=O)NC2CSC(CCCCC(=O)On3c(O)ccc3O)C21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is ZKSCKFOXKFBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-2-3-10-20-17-12(19-18(20)25)11-27-13(17)6-4-5-7-16(24)26-21-14(22)8-9-15(21)23/h8-9,12-13,17,22-23H,2-7,10-11H2,1H3,(H,19,25).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 397.50 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 123351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).