6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H31N3O2S2 — CID 8929075

IUPAC6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2nc(CSCC(=O)N3CCCC[C@@H]3C)[nH]c(=O)c12
InChIInChI=1S/C21H31N3O2S2/c1-5-13(2)10-16-15(4)28-21-19(16)20(26)22-17(23-21)11-27-12-18(25)24-9-7-6-8-14(24)3/h13-14H,5-12H2,1-4H3,(H,22,23,26)/t13-,14-/m0/s1
InChIKeyUOHZVVGNUYSPCM-KBPBESRZSA-N
MW421.63 g/mol
LogP4.52
Rot. Bonds7

About 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8929075) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8929075
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2nc(CSCC(=O)N3CCCC[C@@H]3C)[nH]c(=O)c12
InChIInChI=1S/C21H31N3O2S2/c1-5-13(2)10-16-15(4)28-21-19(16)20(26)22-17(23-21)11-27-12-18(25)24-9-7-6-8-14(24)3/h13-14H,5-12H2,1-4H3,(H,22,23,26)/t13-,14-/m0/s1
InChIKeyUOHZVVGNUYSPCM-KBPBESRZSA-N
XLogP4.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-methyl-5-[(2R)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929074
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247210
6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7877331
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55385396
methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8784815
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507
N-(cyclopentylcarbamoyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031116
2-[methyl-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8784818

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 8929075) is 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@H](C)Cc1c(C)sc2nc(CSCC(=O)N3CCCC[C@@H]3C)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UOHZVVGNUYSPCM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-5-13(2)10-16-15(4)28-21-19(16)20(26)22-17(23-21)11-27-12-18(25)24-9-7-6-8-14(24)3/h13-14H,5-12H2,1-4H3,(H,22,23,26)/t13-,14-/m0/s1.
What are the key properties of 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8929075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).