2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C21H28N2O4S — CID 25160046

IUPAC2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2
InChIInChI=1S/C21H28N2O4S/c1-2-4-22-18(24)17-15-3-5-26-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(7-12)27-21/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKOMAIRDUAOWCFK-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.25
Rot. Bonds5

About 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 25160046) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound Name2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID25160046
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2
InChIInChI=1S/C21H28N2O4S/c1-2-4-22-18(24)17-15-3-5-26-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(7-12)27-21/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKOMAIRDUAOWCFK-UHFFFAOYSA-N
XLogP3.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 25160046) is 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2.
What is the InChIKey of 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is KOMAIRDUAOWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-2-4-22-18(24)17-15-3-5-26-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(7-12)27-21/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 25160046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).