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

C22H23N3O4S2 — CID 34145130

IUPACpropyl 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
SMILESCCCOC(=O)c1ccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C22H23N3O4S2/c1-2-10-29-22(28)13-6-8-14(9-7-13)23-18(26)12-30-11-17-24-20(27)19-15-4-3-5-16(15)31-21(19)25-17/h6-9H,2-5,10-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyCVFBNCANKKLGAB-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.91
Rot. Bonds8

About 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

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 (PubChem CID 34145130) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl 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
PubChem CID34145130
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Namepropyl 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
SMILESCCCOC(=O)c1ccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C22H23N3O4S2/c1-2-10-29-22(28)13-6-8-14(9-7-13)23-18(26)12-30-11-17-24-20(27)19-15-4-3-5-16(15)31-21(19)25-17/h6-9H,2-5,10-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyCVFBNCANKKLGAB-UHFFFAOYSA-N
XLogP3.91
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide
CID 55331178
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
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-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 60517953
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
CID 47835500
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
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
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)c1ccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1.
What is the InChIKey of 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?
The InChIKey is CVFBNCANKKLGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-10-29-22(28)13-6-8-14(9-7-13)23-18(26)12-30-11-17-24-20(27)19-15-4-3-5-16(15)31-21(19)25-17/h6-9H,2-5,10-12H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 457.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).