ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate

C22H23N3O4S2 — CID 33328960

IUPACethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C22H23N3O4S2/c1-2-29-21(28)15-7-6-11-24(13-15)18(26)14-31-22-23-17-10-12-30-19(17)20(27)25(22)16-8-4-3-5-9-16/h3-5,8-10,12,15H,2,6-7,11,13-14H2,1H3/t15-/m0/s1
InChIKeyICXUVWFQNCLUKC-HNNXBMFYSA-N
MW457.58 g/mol
LogP3.34
Rot. Bonds6

About ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 33328960) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID33328960
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Nameethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C22H23N3O4S2/c1-2-29-21(28)15-7-6-11-24(13-15)18(26)14-31-22-23-17-10-12-30-19(17)20(27)25(22)16-8-4-3-5-9-16/h3-5,8-10,12,15H,2,6-7,11,13-14H2,1H3/t15-/m0/s1
InChIKeyICXUVWFQNCLUKC-HNNXBMFYSA-N
XLogP3.34
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
1-[2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39346501
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
CID 95181841
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330
(3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxamide
CID 9118937
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (CID 33328960) is ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is ICXUVWFQNCLUKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-29-21(28)15-7-6-11-24(13-15)18(26)14-31-22-23-17-10-12-30-19(17)20(27)25(22)16-8-4-3-5-9-16/h3-5,8-10,12,15H,2,6-7,11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 33328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).