ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H17N3O3S2 — CID 1038022

IUPACethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCC2
InChIInChI=1S/C16H17N3O3S2/c1-2-22-15(21)13-10-5-3-6-11(10)24-14(13)19-12(20)9-23-16-17-7-4-8-18-16/h4,7-8H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyIKXAUNIHAYCCID-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1038022) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1038022
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCC2
InChIInChI=1S/C16H17N3O3S2/c1-2-22-15(21)13-10-5-3-6-11(10)24-14(13)19-12(20)9-23-16-17-7-4-8-18-16/h4,7-8H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyIKXAUNIHAYCCID-UHFFFAOYSA-N
XLogP2.93
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
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 6,6-dimethyl-2-(3-(pyrimidin-2-ylsulfonyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44406093
Methyl 5-methyl-2-(2-pyrimidin-2-ylthioacetylamino)thiophene-3-carboxylate
CID 6468972
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
Ethyl 4-cyano-3-methyl-5-{[(2-pyrimidinylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2044132
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 ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1038022) is ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IKXAUNIHAYCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-2-22-15(21)13-10-5-3-6-11(10)24-14(13)19-12(20)9-23-16-17-7-4-8-18-16/h4,7-8H,2-3,5-6,9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1038022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).