methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C13H13N3O3S2 — CID 6468972

IUPACmethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1
InChIInChI=1S/C13H13N3O3S2/c1-8-6-9(12(18)19-2)11(21-8)16-10(17)7-20-13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyOYSNJOMMGLDRTL-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.36
Rot. Bonds5

About methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 6468972) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID6468972
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Namemethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1
InChIInChI=1S/C13H13N3O3S2/c1-8-6-9(12(18)19-2)11(21-8)16-10(17)7-20-13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyOYSNJOMMGLDRTL-UHFFFAOYSA-N
XLogP2.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 5-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092
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-methyl-2-(pyridine-3-amido)-1,3-thiazole-5-carboxylate
CID 4124935
Methyl 5-carbamoyl-4-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 17375380
Ethyl 5-methyl-2-{[(pyrimidin-2-ylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 6470576
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2198264
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 24687983
4-Amino-2-{[(thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 647238
Ethyl 4-cyano-3-methyl-5-{[(2-pyrimidinylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2044132
ethyl 5-methyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6469549
methyl 5-ethyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6470530
Ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 24819693

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 6468972) is methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1.
What is the InChIKey of methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is OYSNJOMMGLDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-6-9(12(18)19-2)11(21-8)16-10(17)7-20-13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 6468972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).