2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde

C22H22N2O3S — CID 88947001

IUPAC2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C)CC2)sc1-c1ccc2c(C=O)c(O)ccc2c1
InChIInChI=1S/C22H22N2O3S/c1-14-11-20(22(27)24-9-7-23(2)8-10-24)28-21(14)16-3-5-17-15(12-16)4-6-19(26)18(17)13-25/h3-6,11-13,26H,7-10H2,1-2H3
InChIKeyZHMQLDVLBUKOLQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.78
Rot. Bonds3

About 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde

2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde (PubChem CID 88947001) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
PubChem CID88947001
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C)CC2)sc1-c1ccc2c(C=O)c(O)ccc2c1
InChIInChI=1S/C22H22N2O3S/c1-14-11-20(22(27)24-9-7-23(2)8-10-24)28-21(14)16-3-5-17-15(12-16)4-6-19(26)18(17)13-25/h3-6,11-13,26H,7-10H2,1-2H3
InChIKeyZHMQLDVLBUKOLQ-UHFFFAOYSA-N
XLogP3.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde?
The IUPAC name of 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde (CID 88947001) is 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde is Cc1cc(C(=O)N2CCN(C)CC2)sc1-c1ccc2c(C=O)c(O)ccc2c1.
What is the InChIKey of 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde?
The InChIKey is ZHMQLDVLBUKOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-11-20(22(27)24-9-7-23(2)8-10-24)28-21(14)16-3-5-17-15(12-16)4-6-19(26)18(17)13-25/h3-6,11-13,26H,7-10H2,1-2H3.
What are the key properties of 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde?
2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde has a molecular weight of 394.50 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 88947001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).