2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H19ClN4O2S — CID 18197516

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccco3)c12
InChIInChI=1S/C21H19ClN4O2S/c22-14-3-1-4-15(11-14)26-8-6-25(7-9-26)12-18-23-20(27)19-16(13-29-21(19)24-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2,(H,23,24,27)
InChIKeyGHBSHCVDLSXQBZ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.22
Rot. Bonds4

About 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18197516) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18197516
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccco3)c12
InChIInChI=1S/C21H19ClN4O2S/c22-14-3-1-4-15(11-14)26-8-6-25(7-9-26)12-18-23-20(27)19-16(13-29-21(19)24-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2,(H,23,24,27)
InChIKeyGHBSHCVDLSXQBZ-UHFFFAOYSA-N
XLogP4.22
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
2-[(3,5-dimethylpiperidin-1-yl)methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197513
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197556
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18138026
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 11933253
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2117138
5-(furan-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197519
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 17468828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 18197516) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccco3)c12.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GHBSHCVDLSXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-14-3-1-4-15(11-14)26-8-6-25(7-9-26)12-18-23-20(27)19-16(13-29-21(19)24-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2,(H,23,24,27).
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.93 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18197516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).