N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide

C14H23IN4O3S — CID 87220604

IUPACN-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide
SMILESNC(CNC(=O)CI)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H23IN4O3S/c15-5-12(21)17-6-8(16)10(20)3-1-2-4-11-13-9(7-23-11)18-14(22)19-13/h8-9,11,13H,1-7,16H2,(H,17,21)(H2,18,19,22)/t8?,9-,11-,13-/m0/s1
InChIKeyDCJVEQHGIKQAPE-JYKVFMKISA-N
MW454.33 g/mol
LogP0.16
Rot. Bonds9

About N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide

N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide (PubChem CID 87220604) has the molecular formula C14H23IN4O3S and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide.

Molecular Properties

Compound NameN-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide
PubChem CID87220604
Molecular FormulaC14H23IN4O3S
Molecular Weight454.33 g/mol
Exact Mass454.05
IUPAC NameN-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide
SMILESNC(CNC(=O)CI)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H23IN4O3S/c15-5-12(21)17-6-8(16)10(20)3-1-2-4-11-13-9(7-23-11)18-14(22)19-13/h8-9,11,13H,1-7,16H2,(H,17,21)(H2,18,19,22)/t8?,9-,11-,13-/m0/s1
InChIKeyDCJVEQHGIKQAPE-JYKVFMKISA-N
XLogP0.16
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide with MolForge

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Related Compounds

(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
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 122236782
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
CID 119254495
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
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
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737225
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide?
The IUPAC name of N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide (CID 87220604) is N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide.
What is the SMILES notation for N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide?
The canonical SMILES for N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide is NC(CNC(=O)CI)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide?
The InChIKey is DCJVEQHGIKQAPE-JYKVFMKISA-N. The full InChI is InChI=1S/C14H23IN4O3S/c15-5-12(21)17-6-8(16)10(20)3-1-2-4-11-13-9(7-23-11)18-14(22)19-13/h8-9,11,13H,1-7,16H2,(H,17,21)(H2,18,19,22)/t8?,9-,11-,13-/m0/s1.
What are the key properties of N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide?
N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide has a molecular weight of 454.33 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide is sourced from PubChem (CID 87220604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).