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

C13H17N3O4S2 — CID 22430817

IUPACethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1C)SCC2
InChIInChI=1S/C13H17N3O4S2/c1-3-20-10(18)6-14-9(17)7-22-13-15-8-4-5-21-11(8)12(19)16(13)2/h3-7H2,1-2H3,(H,14,17)
InChIKeyNRVVGXUZZOKMHP-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.20
Rot. Bonds6

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

ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 22430817) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID22430817
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Nameethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1C)SCC2
InChIInChI=1S/C13H17N3O4S2/c1-3-20-10(18)6-14-9(17)7-22-13-15-8-4-5-21-11(8)12(19)16(13)2/h3-7H2,1-2H3,(H,14,17)
InChIKeyNRVVGXUZZOKMHP-UHFFFAOYSA-N
XLogP0.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(3-methyl-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-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (CID 22430817) is ethyl 2-[[2-[(3-methyl-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-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1C)SCC2.
What is the InChIKey of ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is NRVVGXUZZOKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-3-20-10(18)6-14-9(17)7-22-13-15-8-4-5-21-11(8)12(19)16(13)2/h3-7H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 343.43 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 22430817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).