2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H22N4O2S2 — CID 27161022

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C17H22N4O2S2/c1-20-6-8-21(9-7-20)13(22)10-24-17-18-15(23)14-11-4-2-3-5-12(11)25-16(14)19-17/h2-10H2,1H3,(H,18,19,23)
InChIKeyYNDSUWZIZOHOHR-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.73
Rot. Bonds3

About 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 27161022) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID27161022
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C17H22N4O2S2/c1-20-6-8-21(9-7-20)13(22)10-24-17-18-15(23)14-11-4-2-3-5-12(11)25-16(14)19-17/h2-10H2,1H3,(H,18,19,23)
InChIKeyYNDSUWZIZOHOHR-UHFFFAOYSA-N
XLogP1.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460074
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7576197
2-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23933453

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN1CCN(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YNDSUWZIZOHOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-20-6-8-21(9-7-20)13(22)10-24-17-18-15(23)14-11-4-2-3-5-12(11)25-16(14)19-17/h2-10H2,1H3,(H,18,19,23).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 378.52 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27161022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).