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

C12H12N2O4S2 — CID 111441379

IUPACN-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S2/c1-7-9(14(17)18)4-11(20-7)12(16)13-5-10(15)8-2-3-19-6-8/h2-4,6,10,15H,5H2,1H3,(H,13,16)
InChIKeyNYTPCTXTRWVPJA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.49
Rot. Bonds5

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

N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 111441379) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID111441379
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S2/c1-7-9(14(17)18)4-11(20-7)12(16)13-5-10(15)8-2-3-19-6-8/h2-4,6,10,15H,5H2,1H3,(H,13,16)
InChIKeyNYTPCTXTRWVPJA-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003
4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 31617365
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 111441379) is N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCC(O)c2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is NYTPCTXTRWVPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-7-9(14(17)18)4-11(20-7)12(16)13-5-10(15)8-2-3-19-6-8/h2-4,6,10,15H,5H2,1H3,(H,13,16).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 111441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).