8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one

C31H32N2O3S — CID 174295064

IUPAC8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(C(=S)CCCc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O3S/c1-22-29(34)25-14-8-12-24(31(25)36-30(22)23-10-4-3-5-11-23)13-9-17-28(37)33-20-18-32(19-21-33)26-15-6-7-16-27(26)35-2/h3-8,10-12,14-16H,9,13,17-21H2,1-2H3
InChIKeyRUXFRGRELCLGHD-UHFFFAOYSA-N
MW512.68 g/mol
LogP6.25
Rot. Bonds7

About 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 174295064) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one
PubChem CID174295064
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(C(=S)CCCc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O3S/c1-22-29(34)25-14-8-12-24(31(25)36-30(22)23-10-4-3-5-11-23)13-9-17-28(37)33-20-18-32(19-21-33)26-15-6-7-16-27(26)35-2/h3-8,10-12,14-16H,9,13,17-21H2,1-2H3
InChIKeyRUXFRGRELCLGHD-UHFFFAOYSA-N
XLogP6.25
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfinylmethyl]-3-methyl-2-phenylchromen-4-one
CID 19972628
8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one
CID 19972462
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(3-methyl-4-oxo-2-phenylchromen-8-yl)propanamide
CID 19972665
8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 19972634
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one
CID 10459669
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride
CID 172775012
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
CID 67714452
N-acetyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972425
8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one
CID 19972595
8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one
CID 67714607
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-3,5-dimethyl-2-phenylchromen-4-one
CID 67714753

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one (CID 174295064) is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(C(=S)CCCc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is RUXFRGRELCLGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-22-29(34)25-14-8-12-24(31(25)36-30(22)23-10-4-3-5-11-23)13-9-17-28(37)33-20-18-32(19-21-33)26-15-6-7-16-27(26)35-2/h3-8,10-12,14-16H,9,13,17-21H2,1-2H3.
What are the key properties of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one?
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 512.68 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 174295064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).