10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

About 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53012537) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

Compound Name	10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
PubChem CID	53012537
Molecular Formula	C23H27N3O3S
Molecular Weight	425.55 g/mol
Exact Mass	425.18
IUPAC Name	10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
SMILES	CCc1ccc(CN2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCCOC)cc1
InChI	InChI=1S/C23H27N3O3S/c1-4-16-5-7-17(8-6-16)14-26-20(27)19-13-18-9-12-30-21(18)25(19)15-23(26,2)22(28)24-10-11-29-3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,28)
InChIKey	ROOQWROPRKIAAK-UHFFFAOYSA-N
XLogP	3.44
TPSA	63.57 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53012537) is 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is CCc1ccc(CN2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCCOC)cc1.

What is the InChIKey of 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is ROOQWROPRKIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-16-5-7-17(8-6-16)14-26-20(27)19-13-18-9-12-30-21(18)25(19)15-23(26,2)22(28)24-10-11-29-3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,28).

What are the key properties of 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 53012537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).