N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

C21H19N3O2S2 — CID 8577687

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)c1cc2ccccc2o1
InChIInChI=1S/C21H19N3O2S2/c1-12(16-9-13-5-2-3-7-15(13)26-16)24-18(25)10-27-20-19-14-6-4-8-17(14)28-21(19)23-11-22-20/h2-3,5,7,9,11-12H,4,6,8,10H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeySSBWBNVVWONOAM-GFCCVEGCSA-N
MW409.54 g/mol
LogP4.90
Rot. Bonds5

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 8577687) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
PubChem CID8577687
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)c1cc2ccccc2o1
InChIInChI=1S/C21H19N3O2S2/c1-12(16-9-13-5-2-3-7-15(13)26-16)24-18(25)10-27-20-19-14-6-4-8-17(14)28-21(19)23-11-22-20/h2-3,5,7,9,11-12H,4,6,8,10H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeySSBWBNVVWONOAM-GFCCVEGCSA-N
XLogP4.90
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577685
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
N-[[(2R)-butan-2-yl]carbamoyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7887004
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
CID 4714209
N-(3-methylbutyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809962
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
CID 8577658
N-(2-fluoro-4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886635
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 8577887
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (CID 8577687) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is C[C@@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)c1cc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The InChIKey is SSBWBNVVWONOAM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12(16-9-13-5-2-3-7-15(13)26-16)24-18(25)10-27-20-19-14-6-4-8-17(14)28-21(19)23-11-22-20/h2-3,5,7,9,11-12H,4,6,8,10H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 409.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 8577687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).