tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate

C17H20N2O3S — CID 138059480

IUPACtert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2ccc(OCC=C)cc2s1
InChIInChI=1S/C17H20N2O3S/c1-5-8-21-12-7-6-11-9-14(23-13(11)10-12)15(18)19-16(20)22-17(2,3)4/h5-7,9-10H,1,8H2,2-4H3,(H2,18,19,20)
InChIKeyQCNDVOMFXWKBAI-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate

tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate (PubChem CID 138059480) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
PubChem CID138059480
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nametert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2ccc(OCC=C)cc2s1
InChIInChI=1S/C17H20N2O3S/c1-5-8-21-12-7-6-11-9-14(23-13(11)10-12)15(18)19-16(20)22-17(2,3)4/h5-7,9-10H,1,8H2,2-4H3,(H2,18,19,20)
InChIKeyQCNDVOMFXWKBAI-UHFFFAOYSA-N
XLogP4.32
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 137347474
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
CID 173285248
tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
CID 140666144
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
CID 140666100
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate?
The IUPAC name of tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate (CID 138059480) is tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate?
The canonical SMILES for tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc2ccc(OCC=C)cc2s1.
What is the InChIKey of tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate?
The InChIKey is QCNDVOMFXWKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-5-8-21-12-7-6-11-9-14(23-13(11)10-12)15(18)19-16(20)22-17(2,3)4/h5-7,9-10H,1,8H2,2-4H3,(H2,18,19,20).
What are the key properties of tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate?
tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate has a molecular weight of 332.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate is sourced from PubChem (CID 138059480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).