N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C20H18N4O4S — CID 9278900

IUPACN-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H18N4O4S/c25-19(22-12-11-21-16-4-1-2-5-17(16)24(27)28)14-7-9-15(10-8-14)23-20(26)18-6-3-13-29-18/h1-10,13,21H,11-12H2,(H,22,25)(H,23,26)
InChIKeyHOVAHSAOUIZSFT-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.75
Rot. Bonds8

About N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 9278900) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID9278900
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H18N4O4S/c25-19(22-12-11-21-16-4-1-2-5-17(16)24(27)28)14-7-9-15(10-8-14)23-20(26)18-6-3-13-29-18/h1-10,13,21H,11-12H2,(H,22,25)(H,23,26)
InChIKeyHOVAHSAOUIZSFT-UHFFFAOYSA-N
XLogP3.75
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9278883
N-[4-(2-phenylsulfanylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9483103
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60527960
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940
N-[2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062754
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
N-(3,4-dinitrophenyl)thiophene-2-carboxamide
CID 86673965
2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 2731835
N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4109488
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 9278900) is N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HOVAHSAOUIZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-19(22-12-11-21-16-4-1-2-5-17(16)24(27)28)14-7-9-15(10-8-14)23-20(26)18-6-3-13-29-18/h1-10,13,21H,11-12H2,(H,22,25)(H,23,26).
What are the key properties of N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 9278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).