(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate

C18H14FNO5S — CID 10785677

IUPAC(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate
SMILESO=C(N[C@@H](C(=O)F)c1ccccc1)OCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C18H14FNO5S/c19-17(21)16(12-6-2-1-3-7-12)20-18(22)25-11-14-10-13-8-4-5-9-15(13)26(14,23)24/h1-10,16H,11H2,(H,20,22)/t16-/m1/s1
InChIKeyHABIWDGXVNHSMU-MRXNPFEDSA-N
MW375.38 g/mol
LogP2.78
Rot. Bonds5

About (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate

(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate (PubChem CID 10785677) has the molecular formula C18H14FNO5S and a molecular weight of 375.38 g/mol. Its IUPAC name is (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate
PubChem CID10785677
Molecular FormulaC18H14FNO5S
Molecular Weight375.38 g/mol
Exact Mass375.06
IUPAC Name(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate
SMILESO=C(N[C@@H](C(=O)F)c1ccccc1)OCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C18H14FNO5S/c19-17(21)16(12-6-2-1-3-7-12)20-18(22)25-11-14-10-13-8-4-5-9-15(13)26(14,23)24/h1-10,16H,11H2,(H,20,22)/t16-/m1/s1
InChIKeyHABIWDGXVNHSMU-MRXNPFEDSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate (CID 10785677) is (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate is O=C(N[C@@H](C(=O)F)c1ccccc1)OCC1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate?
The InChIKey is HABIWDGXVNHSMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14FNO5S/c19-17(21)16(12-6-2-1-3-7-12)20-18(22)25-11-14-10-13-8-4-5-9-15(13)26(14,23)24/h1-10,16H,11H2,(H,20,22)/t16-/m1/s1.
What are the key properties of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate?
(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate has a molecular weight of 375.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 10785677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).