N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide

C15H16N2O4S — CID 111472003

IUPACN-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCC(O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-10-12(17(20)21)9-14(22-10)15(19)16-8-7-13(18)11-5-3-2-4-6-11/h2-6,9,13,18H,7-8H2,1H3,(H,16,19)
InChIKeyXMOGIQBBUZGHHR-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.82
Rot. Bonds6

About N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 111472003) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID111472003
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCC(O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-10-12(17(20)21)9-14(22-10)15(19)16-8-7-13(18)11-5-3-2-4-6-11/h2-6,9,13,18H,7-8H2,1H3,(H,16,19)
InChIKeyXMOGIQBBUZGHHR-UHFFFAOYSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
CID 111472014
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 111472003) is N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCCC(O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is XMOGIQBBUZGHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10-12(17(20)21)9-14(22-10)15(19)16-8-7-13(18)11-5-3-2-4-6-11/h2-6,9,13,18H,7-8H2,1H3,(H,16,19).
What are the key properties of N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 111472003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).