tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate

C17H21NO3S — CID 16686776

IUPACtert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
SMILESCOc1ccc(N(Cc2ccsc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H21NO3S/c1-17(2,3)21-16(19)18(11-13-9-10-22-12-13)14-5-7-15(20-4)8-6-14/h5-10,12H,11H2,1-4H3
InChIKeySBILZAWFPPFGHF-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate

tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate (PubChem CID 16686776) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
PubChem CID16686776
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nametert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
SMILESCOc1ccc(N(Cc2ccsc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H21NO3S/c1-17(2,3)21-16(19)18(11-13-9-10-22-12-13)14-5-7-15(20-4)8-6-14/h5-10,12H,11H2,1-4H3
InChIKeySBILZAWFPPFGHF-UHFFFAOYSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate
CID 22944006
tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 86708464
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62036851
2-hydroxy-4-methoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 30604031
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
(3R)-7-methoxy-N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050038
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate (CID 16686776) is tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate is COc1ccc(N(Cc2ccsc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate?
The InChIKey is SBILZAWFPPFGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-17(2,3)21-16(19)18(11-13-9-10-22-12-13)14-5-7-15(20-4)8-6-14/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate?
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate has a molecular weight of 319.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate is sourced from PubChem (CID 16686776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).