[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone

C25H26N2O2S — CID 20877739

IUPAC[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3c(C)cccc3OC4)CC2C)cc1
InChIInChI=1S/C25H26N2O2S/c1-16-7-9-20(10-8-16)27-12-11-26(14-18(27)3)25(28)22-13-19-15-29-21-6-4-5-17(2)23(21)24(19)30-22/h4-10,13,18H,11-12,14-15H2,1-3H3
InChIKeyZEEDBCHYQZMXLK-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.28
Rot. Bonds2

About [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone

[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone (PubChem CID 20877739) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone
PubChem CID20877739
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3c(C)cccc3OC4)CC2C)cc1
InChIInChI=1S/C25H26N2O2S/c1-16-7-9-20(10-8-16)27-12-11-26(14-18(27)3)25(28)22-13-19-15-29-21-6-4-5-17(2)23(21)24(19)30-22/h4-10,13,18H,11-12,14-15H2,1-3H3
InChIKeyZEEDBCHYQZMXLK-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone?
The IUPAC name of [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone (CID 20877739) is [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone is Cc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3c(C)cccc3OC4)CC2C)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone?
The InChIKey is ZEEDBCHYQZMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-16-7-9-20(10-8-16)27-12-11-26(14-18(27)3)25(28)22-13-19-15-29-21-6-4-5-17(2)23(21)24(19)30-22/h4-10,13,18H,11-12,14-15H2,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone?
[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone has a molecular weight of 418.56 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone is sourced from PubChem (CID 20877739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).