dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H20N4O5S2 — CID 3622930

IUPACdimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N4O5S2/c1-11-16(19(27)29-2)18(32-17(11)20(28)30-3)24-15(26)10-31-21-23-13-7-5-4-6-12(13)14-8-9-22-25(14)21/h4-7,9,14H,8,10H2,1-3H3,(H,24,26)
InChIKeyIYVVEQXANVWCFN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.74
Rot. Bonds5

About dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3622930) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3622930
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Namedimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N4O5S2/c1-11-16(19(27)29-2)18(32-17(11)20(28)30-3)24-15(26)10-31-21-23-13-7-5-4-6-12(13)14-8-9-22-25(14)21/h4-7,9,14H,8,10H2,1-3H3,(H,24,26)
InChIKeyIYVVEQXANVWCFN-UHFFFAOYSA-N
XLogP3.74
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-[[(10bR)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7831079
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3270432
dimethyl 3-methyl-5-[[2-(2-methylsulfanylanilino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 24562360
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7755576
dimethyl 3-methyl-5-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19717026
dimethyl 3-methyl-5-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17301537
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19730740
dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694131
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3622930) is dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IYVVEQXANVWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c1-11-16(19(27)29-2)18(32-17(11)20(28)30-3)24-15(26)10-31-21-23-13-7-5-4-6-12(13)14-8-9-22-25(14)21/h4-7,9,14H,8,10H2,1-3H3,(H,24,26).
What are the key properties of dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3622930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).