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

C16H21N3O2S2 — CID 29460942

IUPAC2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCN2CCOCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3O2S2/c20-14-13-11-3-1-2-4-12(11)23-15(13)18-16(17-14)22-10-7-19-5-8-21-9-6-19/h1-10H2,(H,17,18,20)
InChIKeyKMIHPBXTCQDPPJ-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.29
Rot. Bonds4

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

2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 29460942) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID29460942
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCN2CCOCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3O2S2/c20-14-13-11-3-1-2-4-12(11)23-15(13)18-16(17-14)22-10-7-19-5-8-21-9-6-19/h1-10H2,(H,17,18,20)
InChIKeyKMIHPBXTCQDPPJ-UHFFFAOYSA-N
XLogP2.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136685455
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16591115
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
10-(2-methoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110832817
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23155887
2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10791248
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27161022
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843894
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24576744
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 29460942) is 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCN2CCOCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KMIHPBXTCQDPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c20-14-13-11-3-1-2-4-12(11)23-15(13)18-16(17-14)22-10-7-19-5-8-21-9-6-19/h1-10H2,(H,17,18,20).
What are the key properties of 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 351.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29460942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).