tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate

C17H21ClN2O2S — CID 107239977

IUPACtert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(Cl)s1
InChIInChI=1S/C17H21ClN2O2S/c1-11(14-8-9-15(18)23-14)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeyMPRNYINMEQSEFW-UHFFFAOYSA-N
MW352.89 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate

tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate (PubChem CID 107239977) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
PubChem CID107239977
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Nametert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(Cl)s1
InChIInChI=1S/C17H21ClN2O2S/c1-11(14-8-9-15(18)23-14)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeyMPRNYINMEQSEFW-UHFFFAOYSA-N
XLogP5.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784
tert-butyl N-[3-[1-(2,3-difluorophenyl)ethylamino]phenyl]carbamate
CID 114058208
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
CID 166780032
tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107441541
tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
CID 114068440
tert-butyl N-[3-[1-(1-methylpyrazol-4-yl)ethylamino]phenyl]carbamate
CID 107239819
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920
tert-butyl N-[3-(1-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239913
3-[1-(5-chlorothiophen-2-yl)ethylamino]-N-cyclopropylbenzamide
CID 43439080
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate (CID 107239977) is tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate is CC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate?
The InChIKey is MPRNYINMEQSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-11(14-8-9-15(18)23-14)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate?
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate has a molecular weight of 352.89 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate is sourced from PubChem (CID 107239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).