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

C14H15N3O3S2 — CID 6470576

IUPACethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1
InChIInChI=1S/C14H15N3O3S2/c1-3-20-13(19)10-7-9(2)22-12(10)17-11(18)8-21-14-15-5-4-6-16-14/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyLIYZCBRSJKETDK-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.75
Rot. Bonds6

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

ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 6470576) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID6470576
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Nameethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1
InChIInChI=1S/C14H15N3O3S2/c1-3-20-13(19)10-7-9(2)22-12(10)17-11(18)8-21-14-15-5-4-6-16-14/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyLIYZCBRSJKETDK-UHFFFAOYSA-N
XLogP2.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.75
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 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
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
Methyl 5-methyl-2-(2-pyrimidin-2-ylthioacetylamino)thiophene-3-carboxylate
CID 6468972
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 6470576) is ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1.
What is the InChIKey of ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is LIYZCBRSJKETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-3-20-13(19)10-7-9(2)22-12(10)17-11(18)8-21-14-15-5-4-6-16-14/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 337.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 6470576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).