acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate

C26H31F2NO4S — CID 145226481

IUPACacetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate
SMILESC#C.CCOC=O.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C21H23F2NO2S.C3H6O2.C2H2/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15;1-2-5-3-4;1-2/h2-6,11-12,14-15,21H,7-10,13H2,1H3;3H,2H2,1H3;1-2H/t14-,21+;;/m0../s1
InChIKeyNPGCFKXCJDFXNA-LYAMAERBSA-N
MW491.60 g/mol
LogP5.33
Rot. Bonds6

About acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate

acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate (PubChem CID 145226481) has the molecular formula C26H31F2NO4S and a molecular weight of 491.60 g/mol. Its IUPAC name is acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate.

Molecular Properties

Compound Nameacetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate
PubChem CID145226481
Molecular FormulaC26H31F2NO4S
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Nameacetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate
SMILESC#C.CCOC=O.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C21H23F2NO2S.C3H6O2.C2H2/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15;1-2-5-3-4;1-2/h2-6,11-12,14-15,21H,7-10,13H2,1H3;3H,2H2,1H3;1-2H/t14-,21+;;/m0../s1
InChIKeyNPGCFKXCJDFXNA-LYAMAERBSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9751873, Example 57
CID 118223097
Ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
CID 123470045
2-[[2-Fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123957952
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
CID 129129995
(3S)-2-[(2-fluoro-4-phenylphenyl)methyl]-3,6-dimethylthiazinane 1,1-dioxide
CID 132035301
tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
CID 139528812
ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
CID 139542170
1-[Bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine
CID 56541960
N-cyclopropyl-1-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide
CID 133795863
(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 145226482

Frequently Asked Questions

What is the IUPAC name of acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate?
The IUPAC name of acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate (CID 145226481) is acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate.
What is the SMILES notation for acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate?
The canonical SMILES for acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate is C#C.CCOC=O.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F.
What is the InChIKey of acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate?
The InChIKey is NPGCFKXCJDFXNA-LYAMAERBSA-N. The full InChI is InChI=1S/C21H23F2NO2S.C3H6O2.C2H2/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15;1-2-5-3-4;1-2/h2-6,11-12,14-15,21H,7-10,13H2,1H3;3H,2H2,1H3;1-2H/t14-,21+;;/m0../s1.
What are the key properties of acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate?
acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate has a molecular weight of 491.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide;ethyl formate is sourced from PubChem (CID 145226481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).