propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H25FN2O3S — CID 54144747

IUPACpropan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H](C(=O)NC(C)c1cc2cc(F)ccc2s1)C(C)C
InChIInChI=1S/C19H25FN2O3S/c1-10(2)17(22-19(24)25-11(3)4)18(23)21-12(5)16-9-13-8-14(20)6-7-15(13)26-16/h6-12,17H,1-5H3,(H,21,23)(H,22,24)/t12?,17-/m0/s1
InChIKeyODOJFOLIDWKGGQ-TYJDENFWSA-N
MW380.49 g/mol
LogP4.38
Rot. Bonds6

About propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54144747) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54144747
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Namepropan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H](C(=O)NC(C)c1cc2cc(F)ccc2s1)C(C)C
InChIInChI=1S/C19H25FN2O3S/c1-10(2)17(22-19(24)25-11(3)4)18(23)21-12(5)16-9-13-8-14(20)6-7-15(13)26-16/h6-12,17H,1-5H3,(H,21,23)(H,22,24)/t12?,17-/m0/s1
InChIKeyODOJFOLIDWKGGQ-TYJDENFWSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54144747) is propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)OC(=O)N[C@H](C(=O)NC(C)c1cc2cc(F)ccc2s1)C(C)C.
What is the InChIKey of propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ODOJFOLIDWKGGQ-TYJDENFWSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-10(2)17(22-19(24)25-11(3)4)18(23)21-12(5)16-9-13-8-14(20)6-7-15(13)26-16/h6-12,17H,1-5H3,(H,21,23)(H,22,24)/t12?,17-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[1-(5-fluoro-1-benzothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54144747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).