methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate

C17H21N3O4S2 — CID 7876868

IUPACmethyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H21N3O4S2/c1-3-7-20-16(23)14-10-5-4-6-11(10)26-15(14)19-17(20)25-9-12(21)18-8-13(22)24-2/h3-9H2,1-2H3,(H,18,21)
InChIKeyFILXLBSUSKMDQA-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.74
Rot. Bonds7

About methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate

methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 7876868) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate
PubChem CID7876868
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H21N3O4S2/c1-3-7-20-16(23)14-10-5-4-6-11(10)26-15(14)19-17(20)25-9-12(21)18-8-13(22)24-2/h3-9H2,1-2H3,(H,18,21)
InChIKeyFILXLBSUSKMDQA-UHFFFAOYSA-N
XLogP1.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433839
N-[(4-methoxyphenyl)methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 18776898
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
N-(oxolan-2-ylmethyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 42888002
N-[[(2R)-oxolan-2-yl]methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7876983
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736
N-butyl-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4223322
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2485913
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
N-cyclopentyl-2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 7681567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate (CID 7876868) is methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate is CCCn1c(SCC(=O)NCC(=O)OC)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is FILXLBSUSKMDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-3-7-20-16(23)14-10-5-4-6-11(10)26-15(14)19-17(20)25-9-12(21)18-8-13(22)24-2/h3-9H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 395.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7876868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).