tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate

C18H21NO4S — CID 58208093

IUPACtert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CO)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15-11-24-10-14(15)8-16(21)13-6-4-12(9-20)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,22)
InChIKeyHCEXMQVPKIPMEV-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208093) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
PubChem CID58208093
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CO)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15-11-24-10-14(15)8-16(21)13-6-4-12(9-20)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,22)
InChIKeyHCEXMQVPKIPMEV-UHFFFAOYSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
tert-butyl N-[2-[2-oxo-2-(4-pyridin-4-ylphenyl)ethyl]phenyl]carbamate
CID 159441655
tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208198
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
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tert-butyl N-(4-aminothiophen-3-yl)carbamate
CID 11063797
tert-butyl N-[4-[2-[5-[(4-morpholin-4-ylbutylamino)methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208295
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl N-(4-aminothiophen-3-yl)carbamate;ethane
CID 123652484
tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208093) is tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The InChIKey is HCEXMQVPKIPMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15-11-24-10-14(15)8-16(21)13-6-4-12(9-20)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).