[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone

C23H22N2O3S2 — CID 123133413

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)C4)CC2)cc1
InChIInChI=1S/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3
InChIKeyHKXSZDJAGFUEDA-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.01
Rot. Bonds3

About [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone (PubChem CID 123133413) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
PubChem CID123133413
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)C4)CC2)cc1
InChIInChI=1S/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3
InChIKeyHKXSZDJAGFUEDA-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone (CID 123133413) is [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone is COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)C4)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The InChIKey is HKXSZDJAGFUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone has a molecular weight of 438.57 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-oxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone is sourced from PubChem (CID 123133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).