N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H14N2O4S — CID 112771759

IUPACN-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14N2O4S/c18-12-6-5-10(17(20)21)8-11(12)16-15(19)14-7-9-3-1-2-4-13(9)22-14/h5-8,18H,1-4H2,(H,16,19)
InChIKeyRTWDVPMYBBTQDB-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.49
Rot. Bonds3

About N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 112771759) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID112771759
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14N2O4S/c18-12-6-5-10(17(20)21)8-11(12)16-15(19)14-7-9-3-1-2-4-13(9)22-14/h5-8,18H,1-4H2,(H,16,19)
InChIKeyRTWDVPMYBBTQDB-UHFFFAOYSA-N
XLogP3.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 103894360
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 112771759) is N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RTWDVPMYBBTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-12-6-5-10(17(20)21)8-11(12)16-15(19)14-7-9-3-1-2-4-13(9)22-14/h5-8,18H,1-4H2,(H,16,19).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112771759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).