tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane

C20H28ClNO2S — CID 143479300

IUPACtert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCc1cc(Cc2ccccc2Cl)cs1
InChIInChI=1S/C18H22ClNO2S.C2H6/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19;1-2/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);1-2H3
InChIKeyBPDKIVSVZGIMIB-UHFFFAOYSA-N
MW381.97 g/mol
LogP6.09
Rot. Bonds5

About tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane

tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane (PubChem CID 143479300) has the molecular formula C20H28ClNO2S and a molecular weight of 381.97 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane
PubChem CID143479300
Molecular FormulaC20H28ClNO2S
Molecular Weight381.97 g/mol
Exact Mass381.15
IUPAC Nametert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCc1cc(Cc2ccccc2Cl)cs1
InChIInChI=1S/C18H22ClNO2S.C2H6/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19;1-2/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);1-2H3
InChIKeyBPDKIVSVZGIMIB-UHFFFAOYSA-N
XLogP6.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3-chloro-7-fluoro-1-benzothiophen-5-yl)ethyl]carbamate
CID 142472872
tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate
CID 138973199
Tert-butyl (2-(5-chlorothiophen-2-yl)octyl)carbamate
CID 171661736
N-[1-(3-chlorophenyl)propan-2-yl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 45893905
propan-2-yl N-[2-(4-thiophen-3-ylphenyl)propyl]carbamate
CID 9839421
tert-butyl N-[2-(4-thiophen-3-ylphenyl)propyl]carbamate
CID 9861777
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 23203035
tert-butyl N-[(2R)-2-(4-thiophen-3-ylphenyl)propyl]carbamate
CID 23566374
tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate
CID 23566377
tert-butyl N-[(1R,2S)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 53669191
tert-butyl N-(3-phenyl-2-thiophen-3-ylpropyl)carbamate
CID 57088492
tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate
CID 57984188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane (CID 143479300) is tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCCc1cc(Cc2ccccc2Cl)cs1.
What is the InChIKey of tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane?
The InChIKey is BPDKIVSVZGIMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2S.C2H6/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19;1-2/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);1-2H3.
What are the key properties of tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane?
tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane has a molecular weight of 381.97 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane is sourced from PubChem (CID 143479300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).