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

C17H17NO3S2 — CID 119367191

IUPAC(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C1SCCc2sccc21
InChIInChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-13(17(20)21)10-11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21)/t13-,15?/m1/s1
InChIKeyOLIMNOMTNABGDT-AFYYWNPRSA-N
MW347.46 g/mol
LogP2.89
Rot. Bonds5

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

(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid (PubChem CID 119367191) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
PubChem CID119367191
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C1SCCc2sccc21
InChIInChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-13(17(20)21)10-11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21)/t13-,15?/m1/s1
InChIKeyOLIMNOMTNABGDT-AFYYWNPRSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
CID 119171053
3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80584267
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
CID 120649315
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid (CID 119367191) is (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)C1SCCc2sccc21.
What is the InChIKey of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is OLIMNOMTNABGDT-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-16(15-12-6-8-22-14(12)7-9-23-15)18-13(17(20)21)10-11-4-2-1-3-5-11/h1-6,8,13,15H,7,9-10H2,(H,18,19)(H,20,21)/t13-,15?/m1/s1.
What are the key properties of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid?
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 347.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 119367191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).