methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate

C24H27N3O4S2 — CID 2491272

IUPACmethyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCCC3
InChIInChI=1S/C24H27N3O4S2/c1-14-9-10-17(15(2)11-14)27-23(30)21-16-7-5-4-6-8-18(16)33-22(21)26-24(27)32-13-19(28)25-12-20(29)31-3/h9-11H,4-8,12-13H2,1-3H3,(H,25,28)
InChIKeyZNKIETYKYGPVHA-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate

methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 2491272) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate
PubChem CID2491272
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Namemethyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCCC3
InChIInChI=1S/C24H27N3O4S2/c1-14-9-10-17(15(2)11-14)27-23(30)21-16-7-5-4-6-8-18(16)33-22(21)26-24(27)32-13-19(28)25-12-20(29)31-3/h9-11H,4-8,12-13H2,1-3H3,(H,25,28)
InChIKeyZNKIETYKYGPVHA-UHFFFAOYSA-N
XLogP3.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3992467
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 3923442
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4566219
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
N-butan-2-yl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3888880
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
methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 3972406
N-(cyclopropylmethyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 31489033
2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4850339
2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2434624
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate (CID 2491272) is methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCCC3.
What is the InChIKey of methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is ZNKIETYKYGPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-14-9-10-17(15(2)11-14)27-23(30)21-16-7-5-4-6-8-18(16)33-22(21)26-24(27)32-13-19(28)25-12-20(29)31-3/h9-11H,4-8,12-13H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 485.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 2491272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).