[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone

C16H24N2O2S — CID 97386762

IUPAC[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-11-5-7-21-15(11)16(19)18-6-4-12-10-20-14(9-17(2)3)13(12)8-18/h5,7,12-14H,4,6,8-10H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyKESLFTXQOQATAH-MELADBBJSA-N
MW308.45 g/mol
LogP2.10
Rot. Bonds3

About [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone

[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 97386762) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID97386762
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-11-5-7-21-15(11)16(19)18-6-4-12-10-20-14(9-17(2)3)13(12)8-18/h5,7,12-14H,4,6,8-10H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyKESLFTXQOQATAH-MELADBBJSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone (CID 97386762) is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1.
What is the InChIKey of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is KESLFTXQOQATAH-MELADBBJSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-5-7-21-15(11)16(19)18-6-4-12-10-20-14(9-17(2)3)13(12)8-18/h5,7,12-14H,4,6,8-10H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone?
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 308.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97386762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).