methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C16H21NO4S — CID 124737140

IUPACmethyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2sccc2C)O1
InChIInChI=1S/C16H21NO4S/c1-9-6-7-22-14(9)15(18)17-10(2)4-5-12-11(17)8-13(21-12)16(19)20-3/h6-7,10-13H,4-5,8H2,1-3H3/t10-,11+,12-,13-/m0/s1
InChIKeyPPCCBTCSMIGFQD-RNJOBUHISA-N
MW323.41 g/mol
LogP2.38
Rot. Bonds2

About methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124737140) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124737140
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2sccc2C)O1
InChIInChI=1S/C16H21NO4S/c1-9-6-7-22-14(9)15(18)17-10(2)4-5-12-11(17)8-13(21-12)16(19)20-3/h6-7,10-13H,4-5,8H2,1-3H3/t10-,11+,12-,13-/m0/s1
InChIKeyPPCCBTCSMIGFQD-RNJOBUHISA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124737140) is methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2sccc2C)O1.
What is the InChIKey of methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is PPCCBTCSMIGFQD-RNJOBUHISA-N. The full InChI is InChI=1S/C16H21NO4S/c1-9-6-7-22-14(9)15(18)17-10(2)4-5-12-11(17)8-13(21-12)16(19)20-3/h6-7,10-13H,4-5,8H2,1-3H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124737140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).