N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide

C17H17N3O4S — CID 51117624

IUPACN-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)C2CCC2)c1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c21-16(13-8-15(20(23)24)25-10-13)18-9-11-3-1-6-14(7-11)19-17(22)12-4-2-5-12/h1,3,6-8,10,12H,2,4-5,9H2,(H,18,21)(H,19,22)
InChIKeyVFBBTKLEEKUIQI-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.32
Rot. Bonds6

About N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide

N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide (PubChem CID 51117624) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
PubChem CID51117624
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)C2CCC2)c1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c21-16(13-8-15(20(23)24)25-10-13)18-9-11-3-1-6-14(7-11)19-17(22)12-4-2-5-12/h1,3,6-8,10,12H,2,4-5,9H2,(H,18,21)(H,19,22)
InChIKeyVFBBTKLEEKUIQI-UHFFFAOYSA-N
XLogP3.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.32
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-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612
4-amino-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 119741595
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462
N-[(3-acetamidophenyl)methyl]-3-(cyclohexanecarbonylamino)benzamide
CID 39575427
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
3-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzene-1,3-dicarboxamide
CID 46569381
2-amino-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 119944325
6-[[3-(cyclobutanecarbonylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119180393
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55894164
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide (CID 51117624) is N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide is O=C(NCc1cccc(NC(=O)C2CCC2)c1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is VFBBTKLEEKUIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(13-8-15(20(23)24)25-10-13)18-9-11-3-1-6-14(7-11)19-17(22)12-4-2-5-12/h1,3,6-8,10,12H,2,4-5,9H2,(H,18,21)(H,19,22).
What are the key properties of N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide?
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 51117624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).