3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide

C14H15N3O3S — CID 61221657

IUPAC3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
SMILESCC(Cc1ccsc1)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3S/c1-9(6-10-4-5-21-8-10)16-12-3-2-11(14(15)18)7-13(12)17(19)20/h2-5,7-9,16H,6H2,1H3,(H2,15,18)
InChIKeyVSLFFCFXNQRZDU-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.80
Rot. Bonds6

About 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide

3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide (PubChem CID 61221657) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
PubChem CID61221657
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
SMILESCC(Cc1ccsc1)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3S/c1-9(6-10-4-5-21-8-10)16-12-3-2-11(14(15)18)7-13(12)17(19)20/h2-5,7-9,16H,6H2,1H3,(H2,15,18)
InChIKeyVSLFFCFXNQRZDU-UHFFFAOYSA-N
XLogP2.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.80
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

3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63540556

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide?
The IUPAC name of 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide (CID 61221657) is 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide.
What is the SMILES notation for 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide?
The canonical SMILES for 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide is CC(Cc1ccsc1)Nc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide?
The InChIKey is VSLFFCFXNQRZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(6-10-4-5-21-8-10)16-12-3-2-11(14(15)18)7-13(12)17(19)20/h2-5,7-9,16H,6H2,1H3,(H2,15,18).
What are the key properties of 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide?
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide has a molecular weight of 305.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide is sourced from PubChem (CID 61221657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).