[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate

C20H18N2O4S — CID 169178672

IUPAC[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-13-5-3-4-6-17(13)14(2)26-20(23)21-18-11-12-27-19(18)15-7-9-16(10-8-15)22(24)25/h3-12,14H,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyWUAUXKUXPILTPO-CQSZACIVSA-N
MW382.44 g/mol
LogP5.94
Rot. Bonds5

About [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate

[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate (PubChem CID 169178672) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
PubChem CID169178672
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-13-5-3-4-6-17(13)14(2)26-20(23)21-18-11-12-27-19(18)15-7-9-16(10-8-15)22(24)25/h3-12,14H,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyWUAUXKUXPILTPO-CQSZACIVSA-N
XLogP5.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
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

[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
CID 170081311
[(1R)-1-(2-methylphenyl)ethyl] N-thiophen-3-ylcarbamate
CID 166949030
ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 175015325
N-(3-methylthiophen-2-yl)-4-nitrobenzamide
CID 19689921
1-methyl-2-(1-nitroethyl)benzene
CID 15573827
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
[2-(4-nitrophenyl)thiophen-3-yl]methanol
CID 134838391
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate (CID 169178672) is [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate is Cc1ccccc1[C@@H](C)OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The InChIKey is WUAUXKUXPILTPO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13-5-3-4-6-17(13)14(2)26-20(23)21-18-11-12-27-19(18)15-7-9-16(10-8-15)22(24)25/h3-12,14H,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
[(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate has a molecular weight of 382.44 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate is sourced from PubChem (CID 169178672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).