2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide

C23H20ClN3O5S — CID 26071848

IUPAC2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H20ClN3O5S/c1-14-19(23(29)26-9-11-32-12-10-26)22(33-20(14)15-5-3-2-4-6-15)25-21(28)17-8-7-16(27(30)31)13-18(17)24/h2-8,13H,9-12H2,1H3,(H,25,28)
InChIKeyIMMAUYOGJIGOMM-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.01
Rot. Bonds5

About 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide

2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide (PubChem CID 26071848) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide
PubChem CID26071848
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H20ClN3O5S/c1-14-19(23(29)26-9-11-32-12-10-26)22(33-20(14)15-5-3-2-4-6-15)25-21(28)17-8-7-16(27(30)31)13-18(17)24/h2-8,13H,9-12H2,1H3,(H,25,28)
InChIKeyIMMAUYOGJIGOMM-UHFFFAOYSA-N
XLogP5.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
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

N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55447838
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide
CID 16960108
(2E,4E)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]hexa-2,4-dienamide
CID 18282194
3-ethyl-5-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1,2-oxazole-4-carboxamide
CID 16559104
N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33170746
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
2-(2,6-dimethylphenoxy)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
CID 26071737
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
N-[4,5-dimethyl-3-(morpholine-4-carbonyl)thiophen-2-yl]benzamide
CID 833851
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30845214
2-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 60596512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide (CID 26071848) is 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide is Cc1c(-c2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)N1CCOCC1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide?
The InChIKey is IMMAUYOGJIGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-14-19(23(29)26-9-11-32-12-10-26)22(33-20(14)15-5-3-2-4-6-15)25-21(28)17-8-7-16(27(30)31)13-18(17)24/h2-8,13H,9-12H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide?
2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide has a molecular weight of 485.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 26071848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).