(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone

C21H18N2O4S — CID 71518781

IUPAC(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C21H18N2O4S/c24-20(16-6-8-17(9-7-16)23(25)26)19-14-18(15-4-2-1-3-5-15)21(28-19)22-10-12-27-13-11-22/h1-9,14H,10-13H2
InChIKeyKSGPBGZCAVGYMW-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.39
Rot. Bonds5

About (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone

(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone (PubChem CID 71518781) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone
PubChem CID71518781
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C21H18N2O4S/c24-20(16-6-8-17(9-7-16)23(25)26)19-14-18(15-4-2-1-3-5-15)21(28-19)22-10-12-27-13-11-22/h1-9,14H,10-13H2
InChIKeyKSGPBGZCAVGYMW-UHFFFAOYSA-N
XLogP4.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-morpholin-4-yl-4-pyridin-3-ylthiophen-2-yl)-phenylmethanone
CID 11842439
azetidin-1-yl-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24515046
(4-chlorophenyl)-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]methanone
CID 56951813
(5-morpholin-4-yl-4-pyridin-2-ylthiophen-2-yl)-phenylmethanone
CID 1485941
N-(2-methyl-3-nitrophenyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 26737790
(3,5-dimethylpiperidin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24538398
N-cyclopentyl-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 9319192
N-(cyclopropylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 43047282
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 9126685
N-[4-(ethylcarbamoyl)phenyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 55753857
(4-benzylpiperazin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24513631
[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]-pyridin-3-ylmethanone
CID 69026448

Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone (CID 71518781) is (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1.
What is the InChIKey of (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone?
The InChIKey is KSGPBGZCAVGYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-20(16-6-8-17(9-7-16)23(25)26)19-14-18(15-4-2-1-3-5-15)21(28-19)22-10-12-27-13-11-22/h1-9,14H,10-13H2.
What are the key properties of (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone?
(5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone has a molecular weight of 394.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-4-phenylthiophen-2-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 71518781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).