2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C23H29N3O2S2 — CID 40799181

IUPAC2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCCO2)CC1
InChIInChI=1S/C23H29N3O2S2/c1-16-7-9-25(10-8-16)14-20-24-22-21(18(15-30-22)19-6-4-12-29-19)23(27)26(20)13-17-5-2-3-11-28-17/h4,6,12,15-17H,2-3,5,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyFENJWRHDLXXIMV-KRWDZBQOSA-N
MW443.64 g/mol
LogP4.99
Rot. Bonds5

About 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40799181) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID40799181
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC Name2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCCO2)CC1
InChIInChI=1S/C23H29N3O2S2/c1-16-7-9-25(10-8-16)14-20-24-22-21(18(15-30-22)19-6-4-12-29-19)23(27)26(20)13-17-5-2-3-11-28-17/h4,6,12,15-17H,2-3,5,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyFENJWRHDLXXIMV-KRWDZBQOSA-N
XLogP4.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylpiperidin-1-yl)methyl]-3-(oxan-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 17437421
2-[2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40973177
2-[2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8883033
2-[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 8888264
3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 17398602
2-methyl-4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 26010209
4-[[4-(4-methylpiperidin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 25489445
3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 17409844
2-(morpholin-4-ylmethyl)-3-[[(2S)-oxan-2-yl]methyl]quinazolin-4-one
CID 94178972
2-(morpholin-4-ylmethyl)-3-[[(2R)-oxan-2-yl]methyl]quinazolin-4-one
CID 94178973
2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 47091036
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 40799181) is 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCCO2)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FENJWRHDLXXIMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-16-7-9-25(10-8-16)14-20-24-22-21(18(15-30-22)19-6-4-12-29-19)23(27)26(20)13-17-5-2-3-11-28-17/h4,6,12,15-17H,2-3,5,7-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)methyl]-3-[[(2S)-oxan-2-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40799181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).