4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide

C24H26N2O4S — CID 43875323

IUPAC4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(C(C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-3-30-20-14-12-18(13-15-20)17(2)25-23(27)11-6-16-26-21-9-4-7-19-8-5-10-22(24(19)21)31(26,28)29/h4-5,7-10,12-15,17H,3,6,11,16H2,1-2H3,(H,25,27)
InChIKeyTXLZVGCCIHTBAG-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.40
Rot. Bonds8

About 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide (PubChem CID 43875323) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide
PubChem CID43875323
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(C(C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-3-30-20-14-12-18(13-15-20)17(2)25-23(27)11-6-16-26-21-9-4-7-19-8-5-10-22(24(19)21)31(26,28)29/h4-5,7-10,12-15,17H,3,6,11,16H2,1-2H3,(H,25,27)
InChIKeyTXLZVGCCIHTBAG-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide (CID 43875323) is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide is CCOc1ccc(C(C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The InChIKey is TXLZVGCCIHTBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-30-20-14-12-18(13-15-20)17(2)25-23(27)11-6-16-26-21-9-4-7-19-8-5-10-22(24(19)21)31(26,28)29/h4-5,7-10,12-15,17H,3,6,11,16H2,1-2H3,(H,25,27).
What are the key properties of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide has a molecular weight of 438.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 43875323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).