ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C17H21N3O5S3 — CID 4008202

IUPACethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C
InChIInChI=1S/C17H21N3O5S3/c1-4-25-17(22)14-9(2)13-15(18-10(3)19-16(13)27-14)26-7-12(21)20-11-5-6-28(23,24)8-11/h11H,4-8H2,1-3H3,(H,20,21)
InChIKeyDDKHDACZNQQLTQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.88
Rot. Bonds6

About ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4008202) has the molecular formula C17H21N3O5S3 and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4008202
Molecular FormulaC17H21N3O5S3
Molecular Weight443.57 g/mol
Exact Mass443.06
IUPAC Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C
InChIInChI=1S/C17H21N3O5S3/c1-4-25-17(22)14-9(2)13-15(18-10(3)19-16(13)27-14)26-7-12(21)20-11-5-6-28(23,24)8-11/h11H,4-8H2,1-3H3,(H,20,21)
InChIKeyDDKHDACZNQQLTQ-UHFFFAOYSA-N
XLogP1.88
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4008202) is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C.
What is the InChIKey of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDKHDACZNQQLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S3/c1-4-25-17(22)14-9(2)13-15(18-10(3)19-16(13)27-14)26-7-12(21)20-11-5-6-28(23,24)8-11/h11H,4-8H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4008202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).