ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate

C14H19N3O4S2 — CID 7475427

IUPACethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CC)SCC2
InChIInChI=1S/C14H19N3O4S2/c1-3-17-13(20)12-9(5-6-22-12)16-14(17)23-8-10(18)15-7-11(19)21-4-2/h3-8H2,1-2H3,(H,15,18)
InChIKeyXMTDXXYWSCQKSQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.68
Rot. Bonds7

About ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 7475427) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID7475427
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CC)SCC2
InChIInChI=1S/C14H19N3O4S2/c1-3-17-13(20)12-9(5-6-22-12)16-14(17)23-8-10(18)15-7-11(19)21-4-2/h3-8H2,1-2H3,(H,15,18)
InChIKeyXMTDXXYWSCQKSQ-UHFFFAOYSA-N
XLogP0.68
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (CID 7475427) is ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CC)SCC2.
What is the InChIKey of ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is XMTDXXYWSCQKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-3-17-13(20)12-9(5-6-22-12)16-14(17)23-8-10(18)15-7-11(19)21-4-2/h3-8H2,1-2H3,(H,15,18).
What are the key properties of ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 357.46 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7475427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).