(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate

C15H16N2O4S — CID 70512466

IUPAC(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
SMILESO=C(NCCCc1cccs1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S/c18-15(16-9-1-3-14-4-2-10-22-14)21-11-12-5-7-13(8-6-12)17(19)20/h2,4-8,10H,1,3,9,11H2,(H,16,18)
InChIKeyNOQZFVORJGVIIQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.52
Rot. Bonds7

About (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate

(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate (PubChem CID 70512466) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
PubChem CID70512466
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
SMILESO=C(NCCCc1cccs1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S/c18-15(16-9-1-3-14-4-2-10-22-14)21-11-12-5-7-13(8-6-12)17(19)20/h2,4-8,10H,1,3,9,11H2,(H,16,18)
InChIKeyNOQZFVORJGVIIQ-UHFFFAOYSA-N
XLogP3.52
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
CID 67948272
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805982
1-(4-nitrophenyl)-5-thiophen-2-ylpentan-2-ol
CID 63016395
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate (CID 70512466) is (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate is O=C(NCCCc1cccs1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate?
The InChIKey is NOQZFVORJGVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-15(16-9-1-3-14-4-2-10-22-14)21-11-12-5-7-13(8-6-12)17(19)20/h2,4-8,10H,1,3,9,11H2,(H,16,18).
What are the key properties of (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate?
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate has a molecular weight of 320.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate is sourced from PubChem (CID 70512466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).