3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one

C19H18N2O3S — CID 7552692

IUPAC3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one
SMILESCc1ccc2scc(N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3S/c1-13-4-5-17-14(11-13)18(22)15(12-25-17)20-6-8-21(9-7-20)19(23)16-3-2-10-24-16/h2-5,10-12H,6-9H2,1H3
InChIKeyOMTIEULRVGANIN-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.13
Rot. Bonds2

About 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one

3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one (PubChem CID 7552692) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one.

Molecular Properties

Compound Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one
PubChem CID7552692
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one
SMILESCc1ccc2scc(N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3S/c1-13-4-5-17-14(11-13)18(22)15(12-25-17)20-6-8-21(9-7-20)19(23)16-3-2-10-24-16/h2-5,10-12H,6-9H2,1H3
InChIKeyOMTIEULRVGANIN-UHFFFAOYSA-N
XLogP3.13
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
furan-2-yl-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 34470311
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 857474
furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
CID 110498474
1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 23543752
[4-(2,3-dichlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 113080480
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
furan-2-yl-[4-(1-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 110664567
furan-2-yl-[4-(3-methyl-1,2-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 71689981

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one?
The IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one (CID 7552692) is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one.
What is the SMILES notation for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one?
The canonical SMILES for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one is Cc1ccc2scc(N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1.
What is the InChIKey of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one?
The InChIKey is OMTIEULRVGANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-4-5-17-14(11-13)18(22)15(12-25-17)20-6-8-21(9-7-20)19(23)16-3-2-10-24-16/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one?
3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one is sourced from PubChem (CID 7552692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).