5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C21H26N2O2S2 — CID 166357784

IUPAC5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SCCC(C)(C)O)n(-c3cccc(C)c3)c(=O)c12
InChIInChI=1S/C21H26N2O2S2/c1-6-16-14(3)27-18-17(16)19(24)23(15-9-7-8-13(2)12-15)20(22-18)26-11-10-21(4,5)25/h7-9,12,25H,6,10-11H2,1-5H3
InChIKeyPZYHKHAGSJRQRU-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.88
Rot. Bonds6

About 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 166357784) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID166357784
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Name5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SCCC(C)(C)O)n(-c3cccc(C)c3)c(=O)c12
InChIInChI=1S/C21H26N2O2S2/c1-6-16-14(3)27-18-17(16)19(24)23(15-9-7-8-13(2)12-15)20(22-18)26-11-10-21(4,5)25/h7-9,12,25H,6,10-11H2,1-5H3
InChIKeyPZYHKHAGSJRQRU-UHFFFAOYSA-N
XLogP4.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4849104
7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4637795
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630
2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2553294
2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126121413
5-heptylsulfanyl-4-(3-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3369732
5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 39964266
N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 166357784) is 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2nc(SCCC(C)(C)O)n(-c3cccc(C)c3)c(=O)c12.
What is the InChIKey of 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PZYHKHAGSJRQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-6-16-14(3)27-18-17(16)19(24)23(15-9-7-8-13(2)12-15)20(22-18)26-11-10-21(4,5)25/h7-9,12,25H,6,10-11H2,1-5H3.
What are the key properties of 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166357784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).