ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

C24H27N3O4S2 — CID 42794269

IUPACethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3sccc3c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-9-12-26(13-10-17)21(28)16(3)33-24-25-20-18(11-14-32-20)22(29)27(24)19-8-6-5-7-15(19)2/h5-8,11,14,16-17H,4,9-10,12-13H2,1-3H3
InChIKeyDHTIYVUXZGLOLR-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.04
Rot. Bonds6

About ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 42794269) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID42794269
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Nameethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3sccc3c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-9-12-26(13-10-17)21(28)16(3)33-24-25-20-18(11-14-32-20)22(29)27(24)19-8-6-5-7-15(19)2/h5-8,11,14,16-17H,4,9-10,12-13H2,1-3H3
InChIKeyDHTIYVUXZGLOLR-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
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-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42794293
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
(2S)-N-cyclopentyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631822

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (CID 42794269) is ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nc3sccc3c(=O)n2-c2ccccc2C)CC1.
What is the InChIKey of ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is DHTIYVUXZGLOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-31-23(30)17-9-12-26(13-10-17)21(28)16(3)33-24-25-20-18(11-14-32-20)22(29)27(24)19-8-6-5-7-15(19)2/h5-8,11,14,16-17H,4,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42794269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).