2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one

C14H18N4O2S — CID 153455922

IUPAC2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)CCc2nc3sccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O2S/c1-17-5-7-18(8-6-17)12(19)3-2-11-15-13(20)10-4-9-21-14(10)16-11/h4,9H,2-3,5-8H2,1H3,(H,15,16,20)
InChIKeyHGPCXJUNBMDSCK-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.69
Rot. Bonds3

About 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 153455922) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID153455922
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)CCc2nc3sccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O2S/c1-17-5-7-18(8-6-17)12(19)3-2-11-15-13(20)10-4-9-21-14(10)16-11/h4,9H,2-3,5-8H2,1H3,(H,15,16,20)
InChIKeyHGPCXJUNBMDSCK-UHFFFAOYSA-N
XLogP0.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 153455922) is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one is CN1CCN(C(=O)CCc2nc3sccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HGPCXJUNBMDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17-5-7-18(8-6-17)12(19)3-2-11-15-13(20)10-4-9-21-14(10)16-11/h4,9H,2-3,5-8H2,1H3,(H,15,16,20).
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 153455922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).