N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide

C13H25N3O3S2 — CID 138485147

IUPACN-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide
SMILESCC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NS(=O)(=O)C(C)C
InChIInChI=1S/C13H25N3O3S2/c1-8(2)21(18,19)16-9(3)5-4-6-11-12-10(7-20-11)14-13(17)15-12/h8-12,16H,4-7H2,1-3H3,(H2,14,15,17)/t9?,10-,11-,12-/m0/s1
InChIKeyUWQVFUXMFLWSBU-LLTYBXMGSA-N
MW335.50 g/mol
LogP1.04
Rot. Bonds7

About N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide

N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide (PubChem CID 138485147) has the molecular formula C13H25N3O3S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide
PubChem CID138485147
Molecular FormulaC13H25N3O3S2
Molecular Weight335.50 g/mol
Exact Mass335.13
IUPAC NameN-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide
SMILESCC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NS(=O)(=O)C(C)C
InChIInChI=1S/C13H25N3O3S2/c1-8(2)21(18,19)16-9(3)5-4-6-11-12-10(7-20-11)14-13(17)15-12/h8-12,16H,4-7H2,1-3H3,(H2,14,15,17)/t9?,10-,11-,12-/m0/s1
InChIKeyUWQVFUXMFLWSBU-LLTYBXMGSA-N
XLogP1.04
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide (CID 138485147) is N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide is CC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NS(=O)(=O)C(C)C.
What is the InChIKey of N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide?
The InChIKey is UWQVFUXMFLWSBU-LLTYBXMGSA-N. The full InChI is InChI=1S/C13H25N3O3S2/c1-8(2)21(18,19)16-9(3)5-4-6-11-12-10(7-20-11)14-13(17)15-12/h8-12,16H,4-7H2,1-3H3,(H2,14,15,17)/t9?,10-,11-,12-/m0/s1.
What are the key properties of N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide?
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide has a molecular weight of 335.50 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 138485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).