(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C19H19ClFNO2S — CID 97069001

IUPAC(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFNO2S/c1-11(17(23)16-14(20)7-4-8-15(16)21)22-19(24)18-13-6-3-2-5-12(13)9-10-25-18/h2-8,11,17-18,23H,9-10H2,1H3,(H,22,24)/t11-,17-,18-/m0/s1
InChIKeyJXHGHHHTGHSWFI-NBHSMZAVSA-N
MW379.88 g/mol
LogP4.05
Rot. Bonds4

About (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 97069001) has the molecular formula C19H19ClFNO2S and a molecular weight of 379.88 g/mol. Its IUPAC name is (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID97069001
Molecular FormulaC19H19ClFNO2S
Molecular Weight379.88 g/mol
Exact Mass379.08
IUPAC Name(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFNO2S/c1-11(17(23)16-14(20)7-4-8-15(16)21)22-19(24)18-13-6-3-2-5-12(13)9-10-25-18/h2-8,11,17-18,23H,9-10H2,1H3,(H,22,24)/t11-,17-,18-/m0/s1
InChIKeyJXHGHHHTGHSWFI-NBHSMZAVSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 97069001) is (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H](O)c1c(F)cccc1Cl.
What is the InChIKey of (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is JXHGHHHTGHSWFI-NBHSMZAVSA-N. The full InChI is InChI=1S/C19H19ClFNO2S/c1-11(17(23)16-14(20)7-4-8-15(16)21)22-19(24)18-13-6-3-2-5-12(13)9-10-25-18/h2-8,11,17-18,23H,9-10H2,1H3,(H,22,24)/t11-,17-,18-/m0/s1.
What are the key properties of (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 379.88 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 97069001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).