N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide

C23H17ClN2O3S — CID 70684283

IUPACN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C23H17ClN2O3S/c24-18-10-8-16(9-11-18)14-25(15-19-12-13-22(30-19)26(28)29)23(27)21-7-3-5-17-4-1-2-6-20(17)21/h1-13H,14-15H2
InChIKeyCHEWMXQNBKULAB-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.31
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide (PubChem CID 70684283) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide
PubChem CID70684283
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C23H17ClN2O3S/c24-18-10-8-16(9-11-18)14-25(15-19-12-13-22(30-19)26(28)29)23(27)21-7-3-5-17-4-1-2-6-20(17)21/h1-13H,14-15H2
InChIKeyCHEWMXQNBKULAB-UHFFFAOYSA-N
XLogP6.31
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide (CID 70684283) is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide is O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide?
The InChIKey is CHEWMXQNBKULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c24-18-10-8-16(9-11-18)14-25(15-19-12-13-22(30-19)26(28)29)23(27)21-7-3-5-17-4-1-2-6-20(17)21/h1-13H,14-15H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide?
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 70684283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).