methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

C22H17N5O4S2 — CID 50755383

IUPACmethyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccco3)n12
InChIInChI=1S/C22H17N5O4S2/c1-12-10-14(21(29)30-2)20(33-12)24-17(28)11-32-22-26-25-18-13-6-3-4-7-15(13)23-19(27(18)22)16-8-5-9-31-16/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyZEWTYOACSMNKAT-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 50755383) has the molecular formula C22H17N5O4S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID50755383
Molecular FormulaC22H17N5O4S2
Molecular Weight479.54 g/mol
Exact Mass479.07
IUPAC Namemethyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccco3)n12
InChIInChI=1S/C22H17N5O4S2/c1-12-10-14(21(29)30-2)20(33-12)24-17(28)11-32-22-26-25-18-13-6-3-4-7-15(13)23-19(27(18)22)16-8-5-9-31-16/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyZEWTYOACSMNKAT-UHFFFAOYSA-N
XLogP4.42
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50755280
2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50755382
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50755474
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 19727779
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19640103
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19730030
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19728660
N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 50755383) is methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccco3)n12.
What is the InChIKey of methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ZEWTYOACSMNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S2/c1-12-10-14(21(29)30-2)20(33-12)24-17(28)11-32-22-26-25-18-13-6-3-4-7-15(13)23-19(27(18)22)16-8-5-9-31-16/h3-10H,11H2,1-2H3,(H,24,28).
What are the key properties of methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 50755383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).