2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide

C16H17N3O4S — CID 75472136

IUPAC2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C16H17N3O4S/c20-16(17-10-12-4-9-24-11-12)13-2-1-3-14(19(21)22)15(13)18-5-7-23-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,20)
InChIKeyCKJCRQANXJDLEL-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.42
Rot. Bonds5

About 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide

2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 75472136) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID75472136
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C16H17N3O4S/c20-16(17-10-12-4-9-24-11-12)13-2-1-3-14(19(21)22)15(13)18-5-7-23-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,20)
InChIKeyCKJCRQANXJDLEL-UHFFFAOYSA-N
XLogP2.42
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide (CID 75472136) is 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide is O=C(NCc1ccsc1)c1cccc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is CKJCRQANXJDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-16(17-10-12-4-9-24-11-12)13-2-1-3-14(19(21)22)15(13)18-5-7-23-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,20).
What are the key properties of 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide?
2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 347.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 75472136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).