(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C26H20Cl2N4O2S — CID 1006057

IUPAC(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCOc1cc([C@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N4O2S/c1-33-23-9-16(3-5-22(23)34-11-15-2-4-20(27)21(28)8-15)24-19-12-35-7-6-17(19)18(10-29)25(32)26(24,13-30)14-31/h2-6,8-9,19,24H,7,11-12,32H2,1H3/t19-,24-/m0/s1
InChIKeyFIDZTXFDXXOGBB-CYFREDJKSA-N
MW523.45 g/mol
LogP5.74
Rot. Bonds5

About (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 1006057) has the molecular formula C26H20Cl2N4O2S and a molecular weight of 523.45 g/mol. Its IUPAC name is (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID1006057
Molecular FormulaC26H20Cl2N4O2S
Molecular Weight523.45 g/mol
Exact Mass522.07
IUPAC Name(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCOc1cc([C@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N4O2S/c1-33-23-9-16(3-5-22(23)34-11-15-2-4-20(27)21(28)8-15)24-19-12-35-7-6-17(19)18(10-29)25(32)26(24,13-30)14-31/h2-6,8-9,19,24H,7,11-12,32H2,1H3/t19-,24-/m0/s1
InChIKeyFIDZTXFDXXOGBB-CYFREDJKSA-N
XLogP5.74
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 1006057) is (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is COc1cc([C@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is FIDZTXFDXXOGBB-CYFREDJKSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2S/c1-33-23-9-16(3-5-22(23)34-11-15-2-4-20(27)21(28)8-15)24-19-12-35-7-6-17(19)18(10-29)25(32)26(24,13-30)14-31/h2-6,8-9,19,24H,7,11-12,32H2,1H3/t19-,24-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 523.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-8-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 1006057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).