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

C15H21N3O5S — CID 123861895

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate
SMILESCN1C(=O)NC2C(CCCCC(=O)On3c(O)ccc3O)SCC21
InChIInChI=1S/C15H21N3O5S/c1-17-9-8-24-10(14(9)16-15(17)22)4-2-3-5-13(21)23-18-11(19)6-7-12(18)20/h6-7,9-10,14,19-20H,2-5,8H2,1H3,(H,16,22)
InChIKeyOYVAFDBSFRJHCX-UHFFFAOYSA-N
MW355.42 g/mol
LogP0.92
Rot. Bonds6

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

(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate (PubChem CID 123861895) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate
PubChem CID123861895
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate
SMILESCN1C(=O)NC2C(CCCCC(=O)On3c(O)ccc3O)SCC21
InChIInChI=1S/C15H21N3O5S/c1-17-9-8-24-10(14(9)16-15(17)22)4-2-3-5-13(21)23-18-11(19)6-7-12(18)20/h6-7,9-10,14,19-20H,2-5,8H2,1H3,(H,16,22)
InChIKeyOYVAFDBSFRJHCX-UHFFFAOYSA-N
XLogP0.92
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.92
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'}

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Related Compounds

(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-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 123351480
(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
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 166986654
5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
CID 171991618
(2,5-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate?
The IUPAC name of (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) is (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate is CN1C(=O)NC2C(CCCCC(=O)On3c(O)ccc3O)SCC21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate?
The InChIKey is OYVAFDBSFRJHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-17-9-8-24-10(14(9)16-15(17)22)4-2-3-5-13(21)23-18-11(19)6-7-12(18)20/h6-7,9-10,14,19-20H,2-5,8H2,1H3,(H,16,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate has a molecular weight of 355.42 g/mol, XLogP of 0.92, 6 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-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoate is sourced from PubChem (CID 123861895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).