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

C17H17NO3S2 — CID 119254980

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
SMILESO=C(O)C(CNC(=O)C1SCCc2sccc21)c1ccccc1
InChIInChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-10-13(17(20)21)11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyOGIJMVQOILJOGN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds5

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

3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid (PubChem CID 119254980) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
PubChem CID119254980
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
SMILESO=C(O)C(CNC(=O)C1SCCc2sccc21)c1ccccc1
InChIInChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-10-13(17(20)21)11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyOGIJMVQOILJOGN-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
CID 119367191
N-[(2R)-2-(ethylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 120653389
4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
CID 119171053
N-[(1-hydroxycyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 111485874
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
(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-[2-(2H-tetrazol-5-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 166311950
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151
(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 96563295
(4R)-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 96563177
5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125153680
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid (CID 119254980) is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid is O=C(O)C(CNC(=O)C1SCCc2sccc21)c1ccccc1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid?
The InChIKey is OGIJMVQOILJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-10-13(17(20)21)11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid?
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 119254980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).