methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C18H17N3O3S2 — CID 2412452

IUPACmethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIInChI=1S/C18H17N3O3S2/c1-10-11(2)26-17(15(10)18(23)24-3)21-14(22)8-25-16-12-6-4-5-7-13(12)19-9-20-16/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyPCUZZICZFNHGJU-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.83
Rot. Bonds5

About methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 2412452) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID2412452
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Namemethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIInChI=1S/C18H17N3O3S2/c1-10-11(2)26-17(15(10)18(23)24-3)21-14(22)8-25-16-12-6-4-5-7-13(12)19-9-20-16/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyPCUZZICZFNHGJU-UHFFFAOYSA-N
XLogP3.83
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 1587467
Methyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1632519
2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
Ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
Ethyl 4-ethyl-5-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
CID 2362325
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
Ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
4,5-Dimethyl-2-[[1-oxo-2-(4-quinazolinyloxy)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 2383159
Ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2091218
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 2412452) is methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is PCUZZICZFNHGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-10-11(2)26-17(15(10)18(23)24-3)21-14(22)8-25-16-12-6-4-5-7-13(12)19-9-20-16/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2412452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).