2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

C23H23ClF3NO6S — CID 162666256

IUPAC2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C23H23ClF3NO6S/c1-31-19-17-11-6-8-16(35-4)15(29)9-13(11)14(28-22(30)34-10-23(25,26)27)7-5-12(17)18(24)20(32-2)21(19)33-3/h6,8-9,14H,5,7,10H2,1-4H3,(H,28,30)/t14-/m0/s1
InChIKeyGJGSEWVIKCCBLN-AWEZNQCLSA-N
MW533.95 g/mol
LogP5.39
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (PubChem CID 162666256) has the molecular formula C23H23ClF3NO6S and a molecular weight of 533.95 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
PubChem CID162666256
Molecular FormulaC23H23ClF3NO6S
Molecular Weight533.95 g/mol
Exact Mass533.09
IUPAC Name2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C23H23ClF3NO6S/c1-31-19-17-11-6-8-16(35-4)15(29)9-13(11)14(28-22(30)34-10-23(25,26)27)7-5-12(17)18(24)20(32-2)21(19)33-3/h6,8-9,14H,5,7,10H2,1-4H3,(H,28,30)/t14-/m0/s1
InChIKeyGJGSEWVIKCCBLN-AWEZNQCLSA-N
XLogP5.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (CID 162666256) is 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)OCC(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The InChIKey is GJGSEWVIKCCBLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClF3NO6S/c1-31-19-17-11-6-8-16(35-4)15(29)9-13(11)14(28-22(30)34-10-23(25,26)27)7-5-12(17)18(24)20(32-2)21(19)33-3/h6,8-9,14H,5,7,10H2,1-4H3,(H,28,30)/t14-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate has a molecular weight of 533.95 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is sourced from PubChem (CID 162666256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).