N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C21H28N2O4S — CID 25159912

IUPACN-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIInChI=1S/C21H28N2O4S/c1-26-5-3-22-18(24)17-15-2-4-27-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(21)7-12/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYYIXFVUXOLEZEW-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.96
Rot. Bonds6

About N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 25159912) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID25159912
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIInChI=1S/C21H28N2O4S/c1-26-5-3-22-18(24)17-15-2-4-27-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(21)7-12/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYYIXFVUXOLEZEW-UHFFFAOYSA-N
XLogP2.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 25159912) is N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is COCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2.
What is the InChIKey of N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is YYIXFVUXOLEZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-26-5-3-22-18(24)17-15-2-4-27-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(21)7-12/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 25159912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).