ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate

C19H19N3O3S2 — CID 3221484

IUPACethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIInChI=1S/C19H19N3O3S2/c1-2-25-18(24)11-20-17(23)12-27-19-14-7-3-4-8-15(14)21-16(22-19)10-13-6-5-9-26-13/h3-9H,2,10-12H2,1H3,(H,20,23)
InChIKeyGYPMOBUJEXJOHM-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.05
Rot. Bonds8

About ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate (PubChem CID 3221484) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate
PubChem CID3221484
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Nameethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIInChI=1S/C19H19N3O3S2/c1-2-25-18(24)11-20-17(23)12-27-19-14-7-3-4-8-15(14)21-16(22-19)10-13-6-5-9-26-13/h3-9H,2,10-12H2,1H3,(H,20,23)
InChIKeyGYPMOBUJEXJOHM-UHFFFAOYSA-N
XLogP3.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate (CID 3221484) is ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(Cc2cccs2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate?
The InChIKey is GYPMOBUJEXJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-2-25-18(24)11-20-17(23)12-27-19-14-7-3-4-8-15(14)21-16(22-19)10-13-6-5-9-26-13/h3-9H,2,10-12H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate has a molecular weight of 401.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 3221484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).