2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid

C20H30N4O6S2 — CID 91271809

IUPAC2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCC(C(=O)O)C(CCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)O)N1
InChIInChI=1S/C20H30N4O6S2/c25-17(26)9(3-1-5-13-15-11(7-31-13)21-19(29)23-15)10(18(27)28)4-2-6-14-16-12(8-32-14)22-20(30)24-16/h9-16H,1-8H2,(H,25,26)(H,27,28)(H2,21,23,29)(H2,22,24,30)/t9?,10?,11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyFJISEQGSJYBUPP-POVHTOFNSA-N
MW486.62 g/mol
LogP1.06
Rot. Bonds11

About 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid

2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid (PubChem CID 91271809) has the molecular formula C20H30N4O6S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
PubChem CID91271809
Molecular FormulaC20H30N4O6S2
Molecular Weight486.62 g/mol
Exact Mass486.16
IUPAC Name2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCC(C(=O)O)C(CCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)O)N1
InChIInChI=1S/C20H30N4O6S2/c25-17(26)9(3-1-5-13-15-11(7-31-13)21-19(29)23-15)10(18(27)28)4-2-6-14-16-12(8-32-14)22-20(30)24-16/h9-16H,1-8H2,(H,25,26)(H,27,28)(H2,21,23,29)(H2,22,24,30)/t9?,10?,11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyFJISEQGSJYBUPP-POVHTOFNSA-N
XLogP1.06
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
CID 87338970
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-7-amino-7-oxoheptanoic acid
CID 123858691
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
CID 101178922
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
CID 87574909

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid?
The IUPAC name of 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid (CID 91271809) is 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid.
What is the SMILES notation for 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid?
The canonical SMILES for 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid is O=C1N[C@H]2[C@H](CS[C@H]2CCCC(C(=O)O)C(CCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)O)N1.
What is the InChIKey of 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid?
The InChIKey is FJISEQGSJYBUPP-POVHTOFNSA-N. The full InChI is InChI=1S/C20H30N4O6S2/c25-17(26)9(3-1-5-13-15-11(7-31-13)21-19(29)23-15)10(18(27)28)4-2-6-14-16-12(8-32-14)22-20(30)24-16/h9-16H,1-8H2,(H,25,26)(H,27,28)(H2,21,23,29)(H2,22,24,30)/t9?,10?,11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid?
2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid has a molecular weight of 486.62 g/mol, XLogP of 1.06, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid is sourced from PubChem (CID 91271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).