ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate

C17H16N4O4S2 — CID 3876669

IUPACethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIInChI=1S/C17H16N4O4S2/c1-2-25-17(24)19-12(22)9-27-16-20-14-13(15(23)21(16)18)11(8-26-14)10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3,(H,19,22,24)
InChIKeyHOGQGCGQUBGJMV-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.20
Rot. Bonds5

About ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate

ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate (PubChem CID 3876669) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
PubChem CID3876669
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Nameethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIInChI=1S/C17H16N4O4S2/c1-2-25-17(24)19-12(22)9-27-16-20-14-13(15(23)21(16)18)11(8-26-14)10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3,(H,19,22,24)
InChIKeyHOGQGCGQUBGJMV-UHFFFAOYSA-N
XLogP2.20
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7240255
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2619649
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 4536882
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 4026422
3-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2619667
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656
3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98607059

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate (CID 3876669) is ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N.
What is the InChIKey of ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate?
The InChIKey is HOGQGCGQUBGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-2-25-17(24)19-12(22)9-27-16-20-14-13(15(23)21(16)18)11(8-26-14)10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3,(H,19,22,24).
What are the key properties of ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate?
ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate is sourced from PubChem (CID 3876669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).