2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C23H25N5O4S — CID 95113634

IUPAC2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1nc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-15-7-4-6-14(2)19(15)24-18(29)13-27-23(31)28-17-9-11-33-20(17)21(30)26(22(28)25-27)12-16-8-5-10-32-16/h4,6-7,9,11,16H,3,5,8,10,12-13H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyKSQCRDSYTDFYFG-INIZCTEOSA-N
MW467.55 g/mol
LogP2.56
Rot. Bonds6

About 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 95113634) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID95113634
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1nc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-15-7-4-6-14(2)19(15)24-18(29)13-27-23(31)28-17-9-11-33-20(17)21(30)26(22(28)25-27)12-16-8-5-10-32-16/h4,6-7,9,11,16H,3,5,8,10,12-13H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyKSQCRDSYTDFYFG-INIZCTEOSA-N
XLogP2.56
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113623
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide
CID 95113589
N-(3,4-dimethylphenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113586
N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199546
N-(2-chloro-4-methylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113603
N-cyclohexyl-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 171688085
N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113621
N-(2,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113604
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95113639
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95113637
2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53199550
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide
CID 53199398

Frequently Asked Questions

What is the IUPAC name of 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 95113634) is 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)Cn1nc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n2c1=O.
What is the InChIKey of 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is KSQCRDSYTDFYFG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-3-15-7-4-6-14(2)19(15)24-18(29)13-27-23(31)28-17-9-11-33-20(17)21(30)26(22(28)25-27)12-16-8-5-10-32-16/h4,6-7,9,11,16H,3,5,8,10,12-13H2,1-2H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 467.55 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 95113634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).