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

C16H22N2O4S2 — CID 131689161

IUPACN-[[(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
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-24(20,21)17-9-15-14-10-18(7-6-12(14)11-22-15)16(19)5-4-13-3-2-8-23-13/h2-5,8,12,14-15,17H,6-7,9-11H2,1H3/b5-4+/t12-,14-,15+/m0/s1
InChIKeyYJSVTNGIQVDQTR-LMWGVWCVSA-N
MW370.50 g/mol
LogP1.17
Rot. Bonds5

About 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

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 (PubChem CID 131689161) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID131689161
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC NameN-[[(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
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-24(20,21)17-9-15-14-10-18(7-6-12(14)11-22-15)16(19)5-4-13-3-2-8-23-13/h2-5,8,12,14-15,17H,6-7,9-11H2,1H3/b5-4+/t12-,14-,15+/m0/s1
InChIKeyYJSVTNGIQVDQTR-LMWGVWCVSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)/C=C/c3cccs3)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is YJSVTNGIQVDQTR-LMWGVWCVSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-24(20,21)17-9-15-14-10-18(7-6-12(14)11-22-15)16(19)5-4-13-3-2-8-23-13/h2-5,8,12,14-15,17H,6-7,9-11H2,1H3/b5-4+/t12-,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.50 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131689161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).