3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid

C18H23N3O4S — CID 119219322

IUPAC3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C18H23N3O4S/c1-10-6-7-11(17(23)24)8-12(10)19-15(22)5-3-2-4-14-16-13(9-26-14)20-18(25)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)/t13-,14-,16-/m0/s1
InChIKeyZANQJFONKBZQJE-DZKIICNBSA-N
MW377.47 g/mol
LogP2.36
Rot. Bonds7

About 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid

3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid (PubChem CID 119219322) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid
PubChem CID119219322
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C18H23N3O4S/c1-10-6-7-11(17(23)24)8-12(10)19-15(22)5-3-2-4-14-16-13(9-26-14)20-18(25)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)/t13-,14-,16-/m0/s1
InChIKeyZANQJFONKBZQJE-DZKIICNBSA-N
XLogP2.36
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid with MolForge

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Related Compounds

5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
CID 40873336
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 52716207
[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-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid (CID 119219322) is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid?
The InChIKey is ZANQJFONKBZQJE-DZKIICNBSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-10-6-7-11(17(23)24)8-12(10)19-15(22)5-3-2-4-14-16-13(9-26-14)20-18(25)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)/t13-,14-,16-/m0/s1.
What are the key properties of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid?
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid has a molecular weight of 377.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 119219322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).