[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium

C20H18N5O2S+ — CID 7307291

IUPAC[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cccc(OCC(N)=O)c2)[C@H]2CSCC=C12
InChIInChI=1S/C20H17N5O2S/c21-7-15-14-4-5-28-9-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)27-8-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/p+1/t15-,16+,18+/m1/s1
InChIKeyRDJGWKKDWQGTNZ-RYRKJORJSA-O
MW392.46 g/mol
LogP0.31
Rot. Bonds4

About [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium

[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium (PubChem CID 7307291) has the molecular formula C20H18N5O2S+ and a molecular weight of 392.46 g/mol. Its IUPAC name is [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium.

Molecular Properties

Compound Name[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium
PubChem CID7307291
Molecular FormulaC20H18N5O2S+
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cccc(OCC(N)=O)c2)[C@H]2CSCC=C12
InChIInChI=1S/C20H17N5O2S/c21-7-15-14-4-5-28-9-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)27-8-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/p+1/t15-,16+,18+/m1/s1
InChIKeyRDJGWKKDWQGTNZ-RYRKJORJSA-O
XLogP0.31
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
CID 11891700
2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
CID 7307228
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
CID 7182729
2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
CID 11895399
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
CID 7236521
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
CID 7307905
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium?
The IUPAC name of [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium (CID 7307291) is [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium.
What is the SMILES notation for [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium?
The canonical SMILES for [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium is N#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cccc(OCC(N)=O)c2)[C@H]2CSCC=C12.
What is the InChIKey of [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium?
The InChIKey is RDJGWKKDWQGTNZ-RYRKJORJSA-O. The full InChI is InChI=1S/C20H17N5O2S/c21-7-15-14-4-5-28-9-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)27-8-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/p+1/t15-,16+,18+/m1/s1.
What are the key properties of [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium?
[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium has a molecular weight of 392.46 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium is sourced from PubChem (CID 7307291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).