5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C10H17N3O3S2 — CID 146212896

IUPAC5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
SMILESNC(=O)CCCC[C@H]1[C@H]2NC(=S)N[C@H]2CS1(=O)=O
InChIInChI=1S/C10H17N3O3S2/c11-8(14)4-2-1-3-7-9-6(5-18(7,15)16)12-10(17)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,17)/t6-,7-,9-/m0/s1
InChIKeyIUDATXKRGBKRFI-ZKWXMUAHSA-N
MW291.40 g/mol
LogP-0.96
Rot. Bonds5

About 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 146212896) has the molecular formula C10H17N3O3S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
PubChem CID146212896
Molecular FormulaC10H17N3O3S2
Molecular Weight291.40 g/mol
Exact Mass291.07
IUPAC Name5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
SMILESNC(=O)CCCC[C@H]1[C@H]2NC(=S)N[C@H]2CS1(=O)=O
InChIInChI=1S/C10H17N3O3S2/c11-8(14)4-2-1-3-7-9-6(5-18(7,15)16)12-10(17)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,17)/t6-,7-,9-/m0/s1
InChIKeyIUDATXKRGBKRFI-ZKWXMUAHSA-N
XLogP-0.96
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 126576512
methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 126576514
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 4182223
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 129420096
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
CID 129419906
N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
tert-butyl N-[6-[5-[(3aS,4S)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 59583716
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
CID 124721352
N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926799
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methylphenyl)pentanamide
CID 124742033

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 146212896) is 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is NC(=O)CCCC[C@H]1[C@H]2NC(=S)N[C@H]2CS1(=O)=O.
What is the InChIKey of 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The InChIKey is IUDATXKRGBKRFI-ZKWXMUAHSA-N. The full InChI is InChI=1S/C10H17N3O3S2/c11-8(14)4-2-1-3-7-9-6(5-18(7,15)16)12-10(17)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,17)/t6-,7-,9-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 291.40 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-5,5-dioxo-2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 146212896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).