(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone

C24H21N3O5S2 — CID 32905063

IUPAC(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5S2/c1-33-20-9-8-16(15-19(20)27(31)32)22(28)17-5-2-3-6-18(17)23(29)25-10-12-26(13-11-25)24(30)21-7-4-14-34-21/h2-9,14-15H,10-13H2,1H3
InChIKeyWUYFKRAOOIRUQX-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.21
Rot. Bonds6

About (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone

(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone (PubChem CID 32905063) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
PubChem CID32905063
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5S2/c1-33-20-9-8-16(15-19(20)27(31)32)22(28)17-5-2-3-6-18(17)23(29)25-10-12-26(13-11-25)24(30)21-7-4-14-34-21/h2-9,14-15H,10-13H2,1H3
InChIKeyWUYFKRAOOIRUQX-UHFFFAOYSA-N
XLogP4.21
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905323
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 3988636
(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4808762
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone?
The IUPAC name of (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone (CID 32905063) is (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone.
What is the SMILES notation for (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone?
The canonical SMILES for (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone is CSc1ccc(C(=O)c2ccccc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone?
The InChIKey is WUYFKRAOOIRUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-33-20-9-8-16(15-19(20)27(31)32)22(28)17-5-2-3-6-18(17)23(29)25-10-12-26(13-11-25)24(30)21-7-4-14-34-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone?
(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone has a molecular weight of 495.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone is sourced from PubChem (CID 32905063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).