3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one

C18H22ClNOS — CID 46231949

IUPAC3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C18H22ClNOS/c1-18(2,3)20(13-14-7-5-4-6-8-14)12-11-15(21)16-9-10-17(19)22-16/h4-10H,11-13H2,1-3H3
InChIKeyYFUVQCVLMGHYQA-UHFFFAOYSA-N
MW335.90 g/mol
LogP5.28
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one

3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 46231949) has the molecular formula C18H22ClNOS and a molecular weight of 335.90 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID46231949
Molecular FormulaC18H22ClNOS
Molecular Weight335.90 g/mol
Exact Mass335.11
IUPAC Name3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C18H22ClNOS/c1-18(2,3)20(13-14-7-5-4-6-8-14)12-11-15(21)16-9-10-17(19)22-16/h4-10H,11-13H2,1-3H3
InChIKeyYFUVQCVLMGHYQA-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.90
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one (CID 46231949) is 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one is CC(C)(C)N(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is YFUVQCVLMGHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNOS/c1-18(2,3)20(13-14-7-5-4-6-8-14)12-11-15(21)16-9-10-17(19)22-16/h4-10H,11-13H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 335.90 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 46231949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).