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

C31H34N2O4S — CID 10459669

IUPAC8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCS(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H34N2O4S/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)38(35)22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)36-2/h3-7,10-16H,8-9,17-22H2,1-2H3
InChIKeyQCGUXTXLFNMPQT-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.49
Rot. Bonds9

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

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 10459669) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one
PubChem CID10459669
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCS(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H34N2O4S/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)38(35)22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)36-2/h3-7,10-16H,8-9,17-22H2,1-2H3
InChIKeyQCGUXTXLFNMPQT-UHFFFAOYSA-N
XLogP5.49
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
CID 67714452
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride
CID 172775012
8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one
CID 19972462
8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 19972634
N-acetyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972425
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(3-methyl-4-oxo-2-phenylchromen-8-yl)propanamide
CID 19972665
bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate
CID 173328171
6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972731
6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972371
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one
CID 174295064
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]butylsulfinyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one (CID 10459669) is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(CCCCS(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is QCGUXTXLFNMPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)38(35)22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)36-2/h3-7,10-16H,8-9,17-22H2,1-2H3.
What are the key properties of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one?
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 530.69 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 10459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).