5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride

C12H18ClN3O4S — CID 3077115

IUPAC5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-10(15(17)18)8-11(20-9)12(16)13-2-3-14-4-6-19-7-5-14;/h8H,2-7H2,1H3,(H,13,16);1H
InChIKeyAWJOPKZIZDNHFV-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.45
Rot. Bonds5

About 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride

5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride (PubChem CID 3077115) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride
PubChem CID3077115
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-10(15(17)18)8-11(20-9)12(16)13-2-3-14-4-6-19-7-5-14;/h8H,2-7H2,1H3,(H,13,16);1H
InChIKeyAWJOPKZIZDNHFV-UHFFFAOYSA-N
XLogP1.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.45
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 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride (CID 3077115) is 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride is Cc1sc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride?
The InChIKey is AWJOPKZIZDNHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-10(15(17)18)8-11(20-9)12(16)13-2-3-14-4-6-19-7-5-14;/h8H,2-7H2,1H3,(H,13,16);1H.
What are the key properties of 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride?
5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 3077115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).