ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate

C16H20ClN3O2S — CID 68511984

IUPACethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(CC)Cc2ccc(Cl)s2)cc1N
InChIInChI=1S/C16H20ClN3O2S/c1-3-20(10-12-6-8-15(17)23-12)11-5-7-14(13(18)9-11)19-16(21)22-4-2/h5-9H,3-4,10,18H2,1-2H3,(H,19,21)
InChIKeyIJHUAAPUXUHKRF-UHFFFAOYSA-N
MW353.88 g/mol
LogP4.58
Rot. Bonds6

About ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate

ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate (PubChem CID 68511984) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate
PubChem CID68511984
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Nameethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(CC)Cc2ccc(Cl)s2)cc1N
InChIInChI=1S/C16H20ClN3O2S/c1-3-20(10-12-6-8-15(17)23-12)11-5-7-14(13(18)9-11)19-16(21)22-4-2/h5-9H,3-4,10,18H2,1-2H3,(H,19,21)
InChIKeyIJHUAAPUXUHKRF-UHFFFAOYSA-N
XLogP4.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate (CID 68511984) is ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(N(CC)Cc2ccc(Cl)s2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate?
The InChIKey is IJHUAAPUXUHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-3-20(10-12-6-8-15(17)23-12)11-5-7-14(13(18)9-11)19-16(21)22-4-2/h5-9H,3-4,10,18H2,1-2H3,(H,19,21).
What are the key properties of ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate?
ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate has a molecular weight of 353.88 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate is sourced from PubChem (CID 68511984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).