2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone

C20H21N3O2S2 — CID 2888376

IUPAC2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C20H21N3O2S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(21)22-19(23-18)26-11-14(24)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyAXPPSOSKBSIIGJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.49
Rot. Bonds5

About 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone (PubChem CID 2888376) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
PubChem CID2888376
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C20H21N3O2S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(21)22-19(23-18)26-11-14(24)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyAXPPSOSKBSIIGJ-UHFFFAOYSA-N
XLogP4.49
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
CID 4640892
12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6159383
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3589434
5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one
CID 2015752
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3428696
(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7621301
ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
CID 2002822
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 1130553
2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024278
(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7632592
2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 5212373

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone (CID 2888376) is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone is CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1.
What is the InChIKey of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The InChIKey is AXPPSOSKBSIIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(21)22-19(23-18)26-11-14(24)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone has a molecular weight of 399.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2888376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).