N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide

C22H24N4O4S2 — CID 34868039

IUPACN-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C22H24N4O4S2/c1-2-23-18(27)10-30-14-6-3-5-13(9-14)24-19(28)12-31-11-17-25-21(29)20-15-7-4-8-16(15)32-22(20)26-17/h3,5-6,9H,2,4,7-8,10-12H2,1H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyKMJKEJGTCNUGME-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.86
Rot. Bonds9

About N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide

N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide (PubChem CID 34868039) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
PubChem CID34868039
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC NameN-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C22H24N4O4S2/c1-2-23-18(27)10-30-14-6-3-5-13(9-14)24-19(28)12-31-11-17-25-21(29)20-15-7-4-8-16(15)32-22(20)26-17/h3,5-6,9H,2,4,7-8,10-12H2,1H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyKMJKEJGTCNUGME-UHFFFAOYSA-N
XLogP2.86
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928953
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159
N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide
CID 55869187
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42997945
N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55975628
N-(3-chloro-4-methoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27255972
N-(6-methyl-2-pyridinyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 43016751
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 31404345
propyl 4-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]benzoate
CID 34145130
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide
CID 55331178
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8928861
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 46570137

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide (CID 34868039) is N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide is CCNC(=O)COc1cccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1.
What is the InChIKey of N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide?
The InChIKey is KMJKEJGTCNUGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-2-23-18(27)10-30-14-6-3-5-13(9-14)24-19(28)12-31-11-17-25-21(29)20-15-7-4-8-16(15)32-22(20)26-17/h3,5-6,9H,2,4,7-8,10-12H2,1H3,(H,23,27)(H,24,28)(H,25,26,29).
What are the key properties of N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide?
N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide has a molecular weight of 472.59 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide is sourced from PubChem (CID 34868039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).