ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate

C24H27N3O4S2 — CID 29459076

IUPACethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)n2C)CC1
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-10-12-27(13-11-17)21(28)15(2)33-24-25-20-19(22(29)26(24)3)18(14-32-20)16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3/t15-/m0/s1
InChIKeyCKYVVHVCDQZHIY-HNNXBMFYSA-N
MW485.63 g/mol
LogP3.94
Rot. Bonds6

About ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 29459076) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID29459076
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Nameethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)n2C)CC1
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-10-12-27(13-11-17)21(28)15(2)33-24-25-20-19(22(29)26(24)3)18(14-32-20)16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3/t15-/m0/s1
InChIKeyCKYVVHVCDQZHIY-HNNXBMFYSA-N
XLogP3.94
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42794269
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
ethyl 2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-10-carboxylate
CID 2840804
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 42972903
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 55486464
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
CID 27555421
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate (CID 29459076) is ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is CKYVVHVCDQZHIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-10-12-27(13-11-17)21(28)15(2)33-24-25-20-19(22(29)26(24)3)18(14-32-20)16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 29459076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).