4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid

C12H15NO3S2 — CID 119171053

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1SCCc2sccc21
InChIInChI=1S/C12H15NO3S2/c14-10(15)2-1-5-13-12(16)11-8-3-6-17-9(8)4-7-18-11/h3,6,11H,1-2,4-5,7H2,(H,13,16)(H,14,15)
InChIKeyUBGREEXBHFHROD-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.06
Rot. Bonds5

About 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid

4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid (PubChem CID 119171053) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
PubChem CID119171053
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1SCCc2sccc21
InChIInChI=1S/C12H15NO3S2/c14-10(15)2-1-5-13-12(16)11-8-3-6-17-9(8)4-7-18-11/h3,6,11H,1-2,4-5,7H2,(H,13,16)(H,14,15)
InChIKeyUBGREEXBHFHROD-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2H-tetrazol-5-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 166311950
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
CID 119254980
(4R)-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 96563177
N-[(1-hydroxycyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 111485874
N-[(2R)-2-(ethylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 120653389
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
CID 119367191
(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 96563295
5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125153680
(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 99812045
N-(1-amino-2,3-dimethylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
CID 119608602
(4R)-N-[3-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 95934977
(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 124703037

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid (CID 119171053) is 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)C1SCCc2sccc21.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid?
The InChIKey is UBGREEXBHFHROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c14-10(15)2-1-5-13-12(16)11-8-3-6-17-9(8)4-7-18-11/h3,6,11H,1-2,4-5,7H2,(H,13,16)(H,14,15).
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid?
4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid is sourced from PubChem (CID 119171053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).