N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide

C21H19N3OS — CID 123544966

IUPACN-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c4c(sc3c2)/C(N)=N\C=CCC4)c1
InChIInChI=1S/C21H19N3OS/c1-13(25)24-16-6-4-5-14(11-16)15-8-9-17-18-7-2-3-10-23-21(22)20(18)26-19(17)12-15/h3-6,8-12H,2,7H2,1H3,(H2,22,23)(H,24,25)
InChIKeyGGHSIAXMMVSPRN-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.69
Rot. Bonds2

About N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide

N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide (PubChem CID 123544966) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide
PubChem CID123544966
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c4c(sc3c2)/C(N)=N\C=CCC4)c1
InChIInChI=1S/C21H19N3OS/c1-13(25)24-16-6-4-5-14(11-16)15-8-9-17-18-7-2-3-10-23-21(22)20(18)26-19(17)12-15/h3-6,8-12H,2,7H2,1H3,(H2,22,23)(H,24,25)
InChIKeyGGHSIAXMMVSPRN-UHFFFAOYSA-N
XLogP4.69
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide?
The IUPAC name of N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide (CID 123544966) is N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide?
The canonical SMILES for N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c4c(sc3c2)/C(N)=N\C=CCC4)c1.
What is the InChIKey of N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide?
The InChIKey is GGHSIAXMMVSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13(25)24-16-6-4-5-14(11-16)15-8-9-17-18-7-2-3-10-23-21(22)20(18)26-19(17)12-15/h3-6,8-12H,2,7H2,1H3,(H2,22,23)(H,24,25).
What are the key properties of N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide?
N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide has a molecular weight of 361.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide is sourced from PubChem (CID 123544966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).