ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C19H19N5O3S2 — CID 3168202

IUPACethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H19N5O3S2/c1-2-27-18(26)16-12(11-6-4-3-5-7-11)9-28-17(16)24-15(25)10-29-19-22-13(20)8-14(21)23-19/h3-9H,2,10H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyYQDQWQNGHJURHC-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3168202) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3168202
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H19N5O3S2/c1-2-27-18(26)16-12(11-6-4-3-5-7-11)9-28-17(16)24-15(25)10-29-19-22-13(20)8-14(21)23-19/h3-9H,2,10H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyYQDQWQNGHJURHC-UHFFFAOYSA-N
XLogP3.28
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 3168202) is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is YQDQWQNGHJURHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-2-27-18(26)16-12(11-6-4-3-5-7-11)9-28-17(16)24-15(25)10-29-19-22-13(20)8-14(21)23-19/h3-9H,2,10H2,1H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3168202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).