1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

C26H24N4O5S — CID 23543738

IUPAC1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O5S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22/h2-11,16H,12-15,17H2,1H3
InChIKeyCPGJSBXQKNSZRG-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.99
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 23543738) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID23543738
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O5S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22/h2-11,16H,12-15,17H2,1H3
InChIKeyCPGJSBXQKNSZRG-UHFFFAOYSA-N
XLogP3.99
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 23543738) is 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is CPGJSBXQKNSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 504.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 23543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).