(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C16H20N2O3S — CID 155877866

IUPAC(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]2O1
InChIInChI=1S/C16H20N2O3S/c1-17-16(20)13-9-11-6-7-18(10-14(11)21-13)15(19)5-4-12-3-2-8-22-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3,(H,17,20)/b5-4+/t11-,13+,14-/m0/s1
InChIKeyYNPRPJNUIHCCMP-WVUWEAKVSA-N
MW320.41 g/mol
LogP1.51
Rot. Bonds3

About (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 155877866) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID155877866
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]2O1
InChIInChI=1S/C16H20N2O3S/c1-17-16(20)13-9-11-6-7-18(10-14(11)21-13)15(19)5-4-12-3-2-8-22-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3,(H,17,20)/b5-4+/t11-,13+,14-/m0/s1
InChIKeyYNPRPJNUIHCCMP-WVUWEAKVSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(2R,3aS,7aR)-6-acetyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155874668
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
N-[[(3S,3aR,7aR)-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 131689161
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870058
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 155877866) is (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]2O1.
What is the InChIKey of (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is YNPRPJNUIHCCMP-WVUWEAKVSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17-16(20)13-9-11-6-7-18(10-14(11)21-13)15(19)5-4-12-3-2-8-22-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3,(H,17,20)/b5-4+/t11-,13+,14-/m0/s1.
What are the key properties of (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155877866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).