(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene

C28H29ClF2N4O3S — CID 176977776

IUPAC(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene
SMILESC=C.C=CC(=O)N1CCN2C(=O)c3cc(F)c(/C4=C/C=C(/F)[C@H](C)S/C(N)=C(/C#N)C4)c(Cl)c3OCCC2C1
InChIInChI=1S/C26H25ClF2N4O3S.C2H4/c1-3-21(34)32-7-8-33-17(13-32)6-9-36-24-18(26(33)35)11-20(29)22(23(24)27)15-4-5-19(28)14(2)37-25(31)16(10-15)12-30;1-2/h3-5,11,14,17H,1,6-10,13,31H2,2H3;1-2H2/b15-4+,19-5+,25-16+;/t14-,17?;/m0./s1
InChIKeyYGQPIFPXSQHDSG-QFBRQNRSSA-N
MW575.08 g/mol
LogP5.36
Rot. Bonds2

About (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene

(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene (PubChem CID 176977776) has the molecular formula C28H29ClF2N4O3S and a molecular weight of 575.08 g/mol. Its IUPAC name is (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene.

Molecular Properties

Compound Name(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene
PubChem CID176977776
Molecular FormulaC28H29ClF2N4O3S
Molecular Weight575.08 g/mol
Exact Mass574.16
IUPAC Name(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene
SMILESC=C.C=CC(=O)N1CCN2C(=O)c3cc(F)c(/C4=C/C=C(/F)[C@H](C)S/C(N)=C(/C#N)C4)c(Cl)c3OCCC2C1
InChIInChI=1S/C26H25ClF2N4O3S.C2H4/c1-3-21(34)32-7-8-33-17(13-32)6-9-36-24-18(26(33)35)11-20(29)22(23(24)27)15-4-5-19(28)14(2)37-25(31)16(10-15)12-30;1-2/h3-5,11,14,17H,1,6-10,13,31H2,2H3;1-2H2/b15-4+,19-5+,25-16+;/t14-,17?;/m0./s1
InChIKeyYGQPIFPXSQHDSG-QFBRQNRSSA-N
XLogP5.36
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene with MolForge

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Related Compounds

4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile
CID 176828237
4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
CID 177366425
(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
CID 174181014
2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170260673
2-amino-7-fluoro-4-[(8S)-16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170258276
2-amino-4-[(8R)-13,16-difluoro-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170260996
2-amino-7-fluoro-4-(16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11,12,13-pentazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258752
2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
CID 167034601
9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
CID 167101767
(4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
CID 170258379
(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870598
(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
CID 170128555

Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene?
The IUPAC name of (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene (CID 176977776) is (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene.
What is the SMILES notation for (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene?
The canonical SMILES for (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene is C=C.C=CC(=O)N1CCN2C(=O)c3cc(F)c(/C4=C/C=C(/F)[C@H](C)S/C(N)=C(/C#N)C4)c(Cl)c3OCCC2C1.
What is the InChIKey of (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene?
The InChIKey is YGQPIFPXSQHDSG-QFBRQNRSSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3S.C2H4/c1-3-21(34)32-7-8-33-17(13-32)6-9-36-24-18(26(33)35)11-20(29)22(23(24)27)15-4-5-19(28)14(2)37-25(31)16(10-15)12-30;1-2/h3-5,11,14,17H,1,6-10,13,31H2,2H3;1-2H2/b15-4+,19-5+,25-16+;/t14-,17?;/m0./s1.
What are the key properties of (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene?
(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene has a molecular weight of 575.08 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene is sourced from PubChem (CID 176977776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).