2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one

C24H23N3O2S — CID 20855958

IUPAC2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one
SMILESCc1ccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccccc5c4s3)CC2C)cc1
InChIInChI=1S/C24H23N3O2S/c1-15-7-9-17(10-8-15)27-12-11-26(14-16(27)2)24(29)21-13-19-22(30-21)18-5-3-4-6-20(18)25-23(19)28/h3-10,13,16H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyLMKDQIPNGQSQQN-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.40
Rot. Bonds2

About 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one

2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one (PubChem CID 20855958) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one
PubChem CID20855958
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one
SMILESCc1ccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccccc5c4s3)CC2C)cc1
InChIInChI=1S/C24H23N3O2S/c1-15-7-9-17(10-8-15)27-12-11-26(14-16(27)2)24(29)21-13-19-22(30-21)18-5-3-4-6-20(18)25-23(19)28/h3-10,13,16H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyLMKDQIPNGQSQQN-UHFFFAOYSA-N
XLogP4.40
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one?
The IUPAC name of 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one (CID 20855958) is 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one.
What is the SMILES notation for 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one?
The canonical SMILES for 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one is Cc1ccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccccc5c4s3)CC2C)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one?
The InChIKey is LMKDQIPNGQSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-7-9-17(10-8-15)27-12-11-26(14-16(27)2)24(29)21-13-19-22(30-21)18-5-3-4-6-20(18)25-23(19)28/h3-10,13,16H,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one?
2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one has a molecular weight of 417.53 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-5H-thieno[3,2-c]quinolin-4-one is sourced from PubChem (CID 20855958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).