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

C21H30N4O2S — CID 42534140

IUPAC3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(N2CCN(C(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H30N4O2S/c1-3-5-10-25-20(27)18-15-8-6-7-9-16(15)28-19(18)22-21(25)24-13-11-23(12-14-24)17(26)4-2/h3-14H2,1-2H3
InChIKeyPMRPVAXRQITDGX-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.20
Rot. Bonds5

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

3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42534140) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42534140
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(N2CCN(C(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H30N4O2S/c1-3-5-10-25-20(27)18-15-8-6-7-9-16(15)28-19(18)22-21(25)24-13-11-23(12-14-24)17(26)4-2/h3-14H2,1-2H3
InChIKeyPMRPVAXRQITDGX-UHFFFAOYSA-N
XLogP3.20
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42533979
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
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2107246
4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896730
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42534140) is 3-butyl-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-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1c(N2CCN(C(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PMRPVAXRQITDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-5-10-25-20(27)18-15-8-6-7-9-16(15)28-19(18)22-21(25)24-13-11-23(12-14-24)17(26)4-2/h3-14H2,1-2H3.
What are the key properties of 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-butyl-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 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42534140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).