tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate

C16H25IN2O2S — CID 107247424

IUPACtert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
SMILESCC(CNC1CCCc2sc(I)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25IN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyFGVNTGKSLNBPEV-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate

tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate (PubChem CID 107247424) has the molecular formula C16H25IN2O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
PubChem CID107247424
Molecular FormulaC16H25IN2O2S
Molecular Weight436.36 g/mol
Exact Mass436.07
IUPAC Nametert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
SMILESCC(CNC1CCCc2sc(I)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25IN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyFGVNTGKSLNBPEV-UHFFFAOYSA-N
XLogP4.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate (CID 107247424) is tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate is CC(CNC1CCCc2sc(I)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The InChIKey is FGVNTGKSLNBPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate has a molecular weight of 436.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 107247424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).