[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C14H25N3O3S2 — CID 171776028

IUPAC[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCCN(CCS)OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C14H25N3O3S2/c1-2-17(7-8-21)20-12(18)6-4-3-5-11-13-10(9-22-11)15-14(19)16-13/h10-11,13,21H,2-9H2,1H3,(H2,15,16,19)/t10-,11-,13-/m1/s1
InChIKeyMVIFZPGQRRUCIR-NQBHXWOUSA-N
MW347.51 g/mol
LogP1.42
Rot. Bonds9

About [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 171776028) has the molecular formula C14H25N3O3S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID171776028
Molecular FormulaC14H25N3O3S2
Molecular Weight347.51 g/mol
Exact Mass347.13
IUPAC Name[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCCN(CCS)OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C14H25N3O3S2/c1-2-17(7-8-21)20-12(18)6-4-3-5-11-13-10(9-22-11)15-14(19)16-13/h10-11,13,21H,2-9H2,1H3,(H2,15,16,19)/t10-,11-,13-/m1/s1
InChIKeyMVIFZPGQRRUCIR-NQBHXWOUSA-N
XLogP1.42
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 160527230
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330

Frequently Asked Questions

What is the IUPAC name of [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 171776028) is [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CCN(CCS)OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is MVIFZPGQRRUCIR-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H25N3O3S2/c1-2-17(7-8-21)20-12(18)6-4-3-5-11-13-10(9-22-11)15-14(19)16-13/h10-11,13,21H,2-9H2,1H3,(H2,15,16,19)/t10-,11-,13-/m1/s1.
What are the key properties of [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 347.51 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 171776028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).