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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide

C23H24N2O4S — CID 99950821

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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16(17-11-13-19(29-2)14-12-17)24-22(26)10-5-15-25-20-8-3-6-18-7-4-9-21(23(18)20)30(25,27)28/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyAVESVEIOGFCUJW-MRXNPFEDSA-N
MW424.52 g/mol
LogP4.01
Rot. Bonds7

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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 99950821) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID99950821
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16(17-11-13-19(29-2)14-12-17)24-22(26)10-5-15-25-20-8-3-6-18-7-4-9-21(23(18)20)30(25,27)28/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyAVESVEIOGFCUJW-MRXNPFEDSA-N
XLogP4.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide with MolForge

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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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide (CID 99950821) 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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide is COc1ccc([C@@H](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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is AVESVEIOGFCUJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16(17-11-13-19(29-2)14-12-17)24-22(26)10-5-15-25-20-8-3-6-18-7-4-9-21(23(18)20)30(25,27)28/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,24,26)/t16-/m1/s1.
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-[(1R)-1-(4-methoxyphenyl)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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide has a molecular weight of 424.52 g/mol, XLogP of 4.01, 7 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-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 99950821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).