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

C22H24FNO5S — CID 162662768

IUPACN-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1c(F)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C22H24FNO5S/c1-11(25)24-15-8-6-13-18(12-7-9-17(30-5)16(26)10-14(12)15)20(27-2)22(29-4)21(28-3)19(13)23/h7,9-10,15H,6,8H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyPXNZGGAWUSBFAR-HNNXBMFYSA-N
MW433.50 g/mol
LogP3.72
Rot. Bonds5

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

N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 162662768) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID162662768
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC NameN-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1c(F)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C22H24FNO5S/c1-11(25)24-15-8-6-13-18(12-7-9-17(30-5)16(26)10-14(12)15)20(27-2)22(29-4)21(28-3)19(13)23/h7,9-10,15H,6,8H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyPXNZGGAWUSBFAR-HNNXBMFYSA-N
XLogP3.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 162662768) is N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1c(F)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is PXNZGGAWUSBFAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-11(25)24-15-8-6-13-18(12-7-9-17(30-5)16(26)10-14(12)15)20(27-2)22(29-4)21(28-3)19(13)23/h7,9-10,15H,6,8H2,1-5H3,(H,24,25)/t15-/m0/s1.
What are the key properties of N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 433.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 162662768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).