4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one

C17H22N2O3S — CID 69310349

IUPAC4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one
SMILESNC(CSCc1ccccc1)C(=O)N1CCCC2OCC(=O)C21
InChIInChI=1S/C17H22N2O3S/c18-13(11-23-10-12-5-2-1-3-6-12)17(21)19-8-4-7-15-16(19)14(20)9-22-15/h1-3,5-6,13,15-16H,4,7-11,18H2
InChIKeyKUALABPMTGKJIO-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.21
Rot. Bonds5

About 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one

4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one (PubChem CID 69310349) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one.

Molecular Properties

Compound Name4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one
PubChem CID69310349
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one
SMILESNC(CSCc1ccccc1)C(=O)N1CCCC2OCC(=O)C21
InChIInChI=1S/C17H22N2O3S/c18-13(11-23-10-12-5-2-1-3-6-12)17(21)19-8-4-7-15-16(19)14(20)9-22-15/h1-3,5-6,13,15-16H,4,7-11,18H2
InChIKeyKUALABPMTGKJIO-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one with MolForge

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Related Compounds

N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 59791740
4-(2-amino-4,4-dimethylpentanoyl)-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69374831
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69310345
9H-fluoren-9-ylmethyl (3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridine-4-carboxylate
CID 141105402
N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 90940767
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69051130
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 59791716
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide
CID 59791648
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-2-phenylacetamide
CID 69327933
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
CID 162222449
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91331719

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one?
The IUPAC name of 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one (CID 69310349) is 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one.
What is the SMILES notation for 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one?
The canonical SMILES for 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one is NC(CSCc1ccccc1)C(=O)N1CCCC2OCC(=O)C21.
What is the InChIKey of 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one?
The InChIKey is KUALABPMTGKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c18-13(11-23-10-12-5-2-1-3-6-12)17(21)19-8-4-7-15-16(19)14(20)9-22-15/h1-3,5-6,13,15-16H,4,7-11,18H2.
What are the key properties of 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one?
4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one has a molecular weight of 334.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one is sourced from PubChem (CID 69310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).