5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione

C18H21N3O6S — CID 160877041

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=c1[nH]c2ccccc2c(=O)o1
InChIInChI=1S/C10H16N2O3S.C8H5NO3/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-4H,(H,9,11)/t6-,7-,9-;/m0./s1
InChIKeySMNMFRWIQCWBNC-UFLZEWODSA-N
MW407.45 g/mol
LogP1.28
Rot. Bonds5

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione (PubChem CID 160877041) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
PubChem CID160877041
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=c1[nH]c2ccccc2c(=O)o1
InChIInChI=1S/C10H16N2O3S.C8H5NO3/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-4H,(H,9,11)/t6-,7-,9-;/m0./s1
InChIKeySMNMFRWIQCWBNC-UFLZEWODSA-N
XLogP1.28
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
CID 158117067
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;3-(hydroxymethyl)naphthalen-2-ol
CID 161158492
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
CID 87930696
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
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)
CID 173051234
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
CID 124878863

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione (CID 160877041) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=c1[nH]c2ccccc2c(=O)o1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione?
The InChIKey is SMNMFRWIQCWBNC-UFLZEWODSA-N. The full InChI is InChI=1S/C10H16N2O3S.C8H5NO3/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-4H,(H,9,11)/t6-,7-,9-;/m0./s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 160877041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).