ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate

C19H21N5O4S3 — CID 3238024

IUPACethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C19H21N5O4S3/c1-2-28-19(27)23-7-3-12(4-8-23)24-16(26)15-13(5-9-29-15)21-18(24)31-11-14(25)22-17-20-6-10-30-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22,25)
InChIKeyHECFHHJKMJXGKZ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate

ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 3238024) has the molecular formula C19H21N5O4S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID3238024
Molecular FormulaC19H21N5O4S3
Molecular Weight479.61 g/mol
Exact Mass479.08
IUPAC Nameethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C19H21N5O4S3/c1-2-28-19(27)23-7-3-12(4-8-23)24-16(26)15-13(5-9-29-15)21-18(24)31-11-14(25)22-17-20-6-10-30-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22,25)
InChIKeyHECFHHJKMJXGKZ-UHFFFAOYSA-N
XLogP3.44
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (CID 3238024) is ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)CC1.
What is the InChIKey of ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is HECFHHJKMJXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S3/c1-2-28-19(27)23-7-3-12(4-8-23)24-16(26)15-13(5-9-29-15)21-18(24)31-11-14(25)22-17-20-6-10-30-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22,25).
What are the key properties of ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3238024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).