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

C19H24N4O3S — CID 2119318

IUPAC2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H24N4O3S/c1-12(24)22-8-10-23(11-9-22)16(25)7-6-15-20-18(26)17-13-4-2-3-5-14(13)27-19(17)21-15/h2-11H2,1H3,(H,20,21,26)
InChIKeyLSEIBHUYZPVKRS-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.49
Rot. Bonds3

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

2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2119318) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2119318
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H24N4O3S/c1-12(24)22-8-10-23(11-9-22)16(25)7-6-15-20-18(26)17-13-4-2-3-5-14(13)27-19(17)21-15/h2-11H2,1H3,(H,20,21,26)
InChIKeyLSEIBHUYZPVKRS-UHFFFAOYSA-N
XLogP1.49
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
2,3,8,9,10,11-Hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione
CID 625680
ethyl 12-oxo-1,2,3,4,7,9,10,12-octahydro-8H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidine-7-carboxylate
CID 2830700
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(4-morpholinylmethyl)-
CID 210054
2-{[(1-Methylpiperidin-4-Yl)methyl]amino}-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3h)-One
CID 126961718
N-benzyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 1453222
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2409212
1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one
CID 621369
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(((phenylmethyl)amino)methyl)-
CID 210051
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-((4-methyl-1-piperazinyl)methyl)-
CID 210053

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2119318) is 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LSEIBHUYZPVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12(24)22-8-10-23(11-9-22)16(25)7-6-15-20-18(26)17-13-4-2-3-5-14(13)27-19(17)21-15/h2-11H2,1H3,(H,20,21,26).
What are the key properties of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 388.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2119318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).