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

C23H22N2O2S2 — CID 20888983

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3SC4)CC2)cc1
InChIInChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3
InChIKeyHIXBVFHKPHVJKC-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.99
Rot. Bonds3

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

[4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone (PubChem CID 20888983) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
PubChem CID20888983
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3SC4)CC2)cc1
InChIInChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3
InChIKeyHIXBVFHKPHVJKC-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.99
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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Related Compounds

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16193817
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
1-Phenyl-4-{4H-thieno[3,2-C]chromene-2-carbonyl}piperazine
CID 7411867
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44393372
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one
CID 46893146
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
N-(4-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}phenyl)thiophene-2-sulfonamide
CID 6621172
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10473483
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10809188
Flaviviruses-IN-2
CID 3378615

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone (CID 20888983) is [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone is COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3SC4)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The InChIKey is HIXBVFHKPHVJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone has a molecular weight of 422.58 g/mol, XLogP of 4.99, 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]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone is sourced from PubChem (CID 20888983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).