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

C19H25N3O5S3 — CID 4832787

IUPACethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)c2c1C
InChIInChI=1S/C19H25N3O5S3/c1-5-22(13-7-8-30(25,26)10-13)14(23)9-28-17-15-11(3)16(19(24)27-6-2)29-18(15)21-12(4)20-17/h13H,5-10H2,1-4H3
InChIKeyPBBZKOQKNMRGPM-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.61
Rot. Bonds7

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

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4832787) has the molecular formula C19H25N3O5S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4832787
Molecular FormulaC19H25N3O5S3
Molecular Weight471.63 g/mol
Exact Mass471.10
IUPAC Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)c2c1C
InChIInChI=1S/C19H25N3O5S3/c1-5-22(13-7-8-30(25,26)10-13)14(23)9-28-17-15-11(3)16(19(24)27-6-2)29-18(15)21-12(4)20-17/h13H,5-10H2,1-4H3
InChIKeyPBBZKOQKNMRGPM-UHFFFAOYSA-N
XLogP2.61
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4832787) is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-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)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)c2c1C.
What is the InChIKey of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PBBZKOQKNMRGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S3/c1-5-22(13-7-8-30(25,26)10-13)14(23)9-28-17-15-11(3)16(19(24)27-6-2)29-18(15)21-12(4)20-17/h13H,5-10H2,1-4H3.
What are the key properties of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 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)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4832787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).