2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H21N4O2S2+ — CID 8784528

IUPAC2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CC[NH+](Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C18H20N4O2S2/c1-11-3-4-14(26-11)13-10-25-18-16(13)17(24)19-15(20-18)9-21-5-7-22(8-6-21)12(2)23/h3-4,10H,5-9H2,1-2H3,(H,19,20,24)/p+1
InChIKeyFVBSJHWPBNRUMT-UHFFFAOYSA-O
MW389.53 g/mol
LogP1.27
Rot. Bonds3

About 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8784528) has the molecular formula C18H21N4O2S2+ and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8784528
Molecular FormulaC18H21N4O2S2+
Molecular Weight389.53 g/mol
Exact Mass389.11
IUPAC Name2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CC[NH+](Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C18H20N4O2S2/c1-11-3-4-14(26-11)13-10-25-18-16(13)17(24)19-15(20-18)9-21-5-7-22(8-6-21)12(2)23/h3-4,10H,5-9H2,1-2H3,(H,19,20,24)/p+1
InChIKeyFVBSJHWPBNRUMT-UHFFFAOYSA-O
XLogP1.27
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8784724
5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55535753
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167757169
5-(5-methylthiophen-2-yl)-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784675
2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017900
5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008
1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9023060
methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 8784528) is 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)N1CC[NH+](Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FVBSJHWPBNRUMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2S2/c1-11-3-4-14(26-11)13-10-25-18-16(13)17(24)19-15(20-18)9-21-5-7-22(8-6-21)12(2)23/h3-4,10H,5-9H2,1-2H3,(H,19,20,24)/p+1.
What are the key properties of 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.53 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8784528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).