4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide

C14H15N3O3S — CID 61355560

IUPAC4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-14(18)10-4-5-11(15)12(7-10)17(19)20/h3-7,9H,15H2,1-2H3,(H,16,18)
InChIKeyJQTXDMSFRLRHHS-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.04
Rot. Bonds4

About 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide

4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 61355560) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
PubChem CID61355560
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-14(18)10-4-5-11(15)12(7-10)17(19)20/h3-7,9H,15H2,1-2H3,(H,16,18)
InChIKeyJQTXDMSFRLRHHS-UHFFFAOYSA-N
XLogP3.04
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 61471765
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
4-ethylsulfonyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 51098539
2-amino-6-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxamide
CID 62186333
4-(bromomethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 102851500
4-fluoro-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 43399300

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide (CID 61355560) is 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide is Cc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is JQTXDMSFRLRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-14(18)10-4-5-11(15)12(7-10)17(19)20/h3-7,9H,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 305.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 61355560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).