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

C17H19N3O3S2 — CID 7157586

IUPACethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncccn2)sc2c1CCC2
InChIInChI=1S/C17H19N3O3S2/c1-3-23-16(22)13-11-6-4-7-12(11)25-15(13)20-14(21)10(2)24-17-18-8-5-9-19-17/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyVDGNJAPGTIKEAZ-JTQLQIEISA-N
MW377.49 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7157586) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7157586
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncccn2)sc2c1CCC2
InChIInChI=1S/C17H19N3O3S2/c1-3-23-16(22)13-11-6-4-7-12(11)25-15(13)20-14(21)10(2)24-17-18-8-5-9-19-17/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyVDGNJAPGTIKEAZ-JTQLQIEISA-N
XLogP3.32
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7157586) is ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncccn2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VDGNJAPGTIKEAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-3-23-16(22)13-11-6-4-7-12(11)25-15(13)20-14(21)10(2)24-17-18-8-5-9-19-17/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7157586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).