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

C20H28N4O3S — CID 29134139

IUPAC2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N4O3S/c1-3-8-24-19(26)17-14-6-4-5-7-15(14)28-18(17)21-20(24)23-11-9-22(10-12-23)16(25)13-27-2/h3-13H2,1-2H3
InChIKeyIARVPVKDDHWZRS-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.04
Rot. Bonds5

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

2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 29134139) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID29134139
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N4O3S/c1-3-8-24-19(26)17-14-6-4-5-7-15(14)28-18(17)21-20(24)23-11-9-22(10-12-23)16(25)13-27-2/h3-13H2,1-2H3
InChIKeyIARVPVKDDHWZRS-UHFFFAOYSA-N
XLogP2.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42534140
3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42533979
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
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42536335
1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 93117616
methyl 2-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]acetate
CID 7876868
11-(3-methoxypropyl)-10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3170046
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
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 29134139) is 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IARVPVKDDHWZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-8-24-19(26)17-14-6-4-5-7-15(14)28-18(17)21-20(24)23-11-9-22(10-12-23)16(25)13-27-2/h3-13H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29134139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).