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

C19H15ClN2O4S — CID 170081311

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-12(15-4-2-3-5-16(15)20)26-19(23)21-17-10-11-27-18(17)13-6-8-14(9-7-13)22(24)25/h2-12H,1H3,(H,21,23)/t12-/m1/s1
InChIKeyZFSWOILSEKBQFO-GFCCVEGCSA-N
MW402.86 g/mol
LogP6.29
Rot. Bonds5

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

[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate (PubChem CID 170081311) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
PubChem CID170081311
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-12(15-4-2-3-5-16(15)20)26-19(23)21-17-10-11-27-18(17)13-6-8-14(9-7-13)22(24)25/h2-12H,1H3,(H,21,23)/t12-/m1/s1
InChIKeyZFSWOILSEKBQFO-GFCCVEGCSA-N
XLogP6.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 56.29
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-methylphenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
CID 169178672
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 175015325
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9307115
(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175766138
N-[1-(2-chlorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297355
(2R)-N-(2-chlorophenyl)-2-(4-nitrophenyl)propanamide
CID 895147
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate (CID 170081311) is [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate is C[C@@H](OC(=O)Nc1ccsc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
The InChIKey is ZFSWOILSEKBQFO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-12(15-4-2-3-5-16(15)20)26-19(23)21-17-10-11-27-18(17)13-6-8-14(9-7-13)22(24)25/h2-12H,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate has a molecular weight of 402.86 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate is sourced from PubChem (CID 170081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).