N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide

C19H19NO2S — CID 95187812

IUPACN-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@@H]2CCCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO2S/c1-13(21)20-15-9-11-16(12-10-15)23-18-8-4-6-14-5-2-3-7-17(14)19(18)22/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyCBXFWAYIPOJDOK-GOSISDBHSA-N
MW325.43 g/mol
LogP4.32
Rot. Bonds3

About N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide

N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide (PubChem CID 95187812) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide
PubChem CID95187812
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC NameN-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@@H]2CCCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO2S/c1-13(21)20-15-9-11-16(12-10-15)23-18-8-4-6-14-5-2-3-7-17(14)19(18)22/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyCBXFWAYIPOJDOK-GOSISDBHSA-N
XLogP4.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide (CID 95187812) is N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(S[C@@H]2CCCc3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide?
The InChIKey is CBXFWAYIPOJDOK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13(21)20-15-9-11-16(12-10-15)23-18-8-4-6-14-5-2-3-7-17(14)19(18)22/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,20,21)/t18-/m1/s1.
What are the key properties of N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide?
N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide has a molecular weight of 325.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 95187812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).