3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H30N4O2S — CID 42533979

IUPAC3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1
InChIInChI=1S/C21H30N4O2S/c1-4-17(26)23-9-11-24(12-10-23)21-22-19-18(20(27)25(21)13-14(2)3)15-7-5-6-8-16(15)28-19/h14H,4-13H2,1-3H3
InChIKeyQQANAWCBTRQACX-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.05
Rot. Bonds4

About 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42533979) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42533979
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1
InChIInChI=1S/C21H30N4O2S/c1-4-17(26)23-9-11-24(12-10-23)21-22-19-18(20(27)25(21)13-14(2)3)15-7-5-6-8-16(15)28-19/h14H,4-13H2,1-3H3
InChIKeyQQANAWCBTRQACX-UHFFFAOYSA-N
XLogP3.05
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42534140
2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29134139
2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42581355
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42536335
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736
(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylpropanamide
CID 27367028
4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2339808
2-(3-methylphenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530558
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690854
2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42581706
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42533979) is 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1.
What is the InChIKey of 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QQANAWCBTRQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-17(26)23-9-11-24(12-10-23)21-22-19-18(20(27)25(21)13-14(2)3)15-7-5-6-8-16(15)28-19/h14H,4-13H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 402.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42533979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).