2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C20H22N4O4S3 — CID 3983567

IUPAC2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N4O4S3/c1-2-23(14-8-9-31(27,28)12-14)16(25)11-30-20-22-18-17(19(26)24(20)21)15(10-29-18)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12,21H2,1H3
InChIKeyGPDFSELXRFVABR-UHFFFAOYSA-N
MW478.62 g/mol
LogP1.97
Rot. Bonds6

About 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 3983567) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID3983567
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC Name2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N4O4S3/c1-2-23(14-8-9-31(27,28)12-14)16(25)11-30-20-22-18-17(19(26)24(20)21)15(10-29-18)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12,21H2,1H3
InChIKeyGPDFSELXRFVABR-UHFFFAOYSA-N
XLogP1.97
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 3983567) is 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is GPDFSELXRFVABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-2-23(14-8-9-31(27,28)12-14)16(25)11-30-20-22-18-17(19(26)24(20)21)15(10-29-18)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12,21H2,1H3.
What are the key properties of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 478.62 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 3983567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).