tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate

C17H28N2O4S — CID 19100702

IUPACtert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
SMILESCCc1c(C)sc(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4S/c1-9-11-10(2)24-13(19-15(21)23-17(6,7)8)12(11)18-14(20)22-16(3,4)5/h9H2,1-8H3,(H,18,20)(H,19,21)
InChIKeyJAMXAKPJAQRCOJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate

tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate (PubChem CID 19100702) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
PubChem CID19100702
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
SMILESCCc1c(C)sc(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4S/c1-9-11-10(2)24-13(19-15(21)23-17(6,7)8)12(11)18-14(20)22-16(3,4)5/h9H2,1-8H3,(H,18,20)(H,19,21)
InChIKeyJAMXAKPJAQRCOJ-UHFFFAOYSA-N
XLogP5.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate (CID 19100702) is tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate is CCc1c(C)sc(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate?
The InChIKey is JAMXAKPJAQRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-9-11-10(2)24-13(19-15(21)23-17(6,7)8)12(11)18-14(20)22-16(3,4)5/h9H2,1-8H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate?
tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate has a molecular weight of 356.49 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate is sourced from PubChem (CID 19100702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).