2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide

C12H8Cl2N2O4S — CID 17415401

IUPAC2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H8Cl2N2O4S/c13-10-4-8(11(14)21-10)12(18)15-5-6-3-7(16(19)20)1-2-9(6)17/h1-4,17H,5H2,(H,15,18)
InChIKeyKWQOHHPLHWNIHN-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.60
Rot. Bonds4

About 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide

2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide (PubChem CID 17415401) has the molecular formula C12H8Cl2N2O4S and a molecular weight of 347.18 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide
PubChem CID17415401
Molecular FormulaC12H8Cl2N2O4S
Molecular Weight347.18 g/mol
Exact Mass345.96
IUPAC Name2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H8Cl2N2O4S/c13-10-4-8(11(14)21-10)12(18)15-5-6-3-7(16(19)20)1-2-9(6)17/h1-4,17H,5H2,(H,15,18)
InChIKeyKWQOHHPLHWNIHN-UHFFFAOYSA-N
XLogP3.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2,3-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
CID 17404036
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2,5-dichloro-N-[(2-chlorophenyl)methyl]thiophene-3-carboxamide
CID 17422374
2,5-dichloro-N-(2-methoxy-5-nitrophenyl)thiophene-3-carboxamide
CID 55374643
1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 9090939
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 24686061
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[(2-hydroxy-5-nitrophenyl)methyl]-4-(phenoxymethyl)benzamide
CID 24818295
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide (CID 17415401) is 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide is O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide?
The InChIKey is KWQOHHPLHWNIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4S/c13-10-4-8(11(14)21-10)12(18)15-5-6-3-7(16(19)20)1-2-9(6)17/h1-4,17H,5H2,(H,15,18).
What are the key properties of 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide?
2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide has a molecular weight of 347.18 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 17415401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).