2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H23N3O3S — CID 82030774

IUPAC2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CNCCOCCO)[nH]c(=O)c23)C1
InChIInChI=1S/C16H23N3O3S/c1-10-2-3-11-12(8-10)23-16-14(11)15(21)18-13(19-16)9-17-4-6-22-7-5-20/h10,17,20H,2-9H2,1H3,(H,18,19,21)
InChIKeyLRFGVRHRNOWJFX-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.21
Rot. Bonds7

About 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 82030774) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID82030774
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CNCCOCCO)[nH]c(=O)c23)C1
InChIInChI=1S/C16H23N3O3S/c1-10-2-3-11-12(8-10)23-16-14(11)15(21)18-13(19-16)9-17-4-6-22-7-5-20/h10,17,20H,2-9H2,1H3,(H,18,19,21)
InChIKeyLRFGVRHRNOWJFX-UHFFFAOYSA-N
XLogP1.21
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147314
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78861923
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
CID 8866244
N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119507317
methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 2461200
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 82030774) is 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CNCCOCCO)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LRFGVRHRNOWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-10-2-3-11-12(8-10)23-16-14(11)15(21)18-13(19-16)9-17-4-6-22-7-5-20/h10,17,20H,2-9H2,1H3,(H,18,19,21).
What are the key properties of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 337.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82030774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).