4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide

C16H17N3O4S — CID 111441471

IUPAC4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S/c20-15(11-5-6-24-9-11)8-17-16(21)10-1-4-13(18-12-2-3-12)14(7-10)19(22)23/h1,4-7,9,12,15,18,20H,2-3,8H2,(H,17,21)
InChIKeyGKOKLTFDAHREQJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.69
Rot. Bonds7

About 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide (PubChem CID 111441471) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
PubChem CID111441471
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S/c20-15(11-5-6-24-9-11)8-17-16(21)10-1-4-13(18-12-2-3-12)14(7-10)19(22)23/h1,4-7,9,12,15,18,20H,2-3,8H2,(H,17,21)
InChIKeyGKOKLTFDAHREQJ-UHFFFAOYSA-N
XLogP2.69
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
CID 106435567
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide (CID 111441471) is 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide is O=C(NCC(O)c1ccsc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide?
The InChIKey is GKOKLTFDAHREQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-15(11-5-6-24-9-11)8-17-16(21)10-1-4-13(18-12-2-3-12)14(7-10)19(22)23/h1,4-7,9,12,15,18,20H,2-3,8H2,(H,17,21).
What are the key properties of 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide has a molecular weight of 347.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 111441471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).