(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile

C19H22N2O2S — CID 2146267

IUPAC(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1ccc(C=NC2=C(C#N)[C@H]3CCCC[C@H]3S2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(10-17(16)22-2)12-21-19-15(11-20)14-6-4-5-7-18(14)24-19/h8-10,12,14,18H,3-7H2,1-2H3/t14-,18-/m1/s1
InChIKeyBNYMNUMUBJTVOL-RDTXWAMCSA-N
MW342.46 g/mol
LogP4.55
Rot. Bonds5

About (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile

(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2146267) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile
PubChem CID2146267
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1ccc(C=NC2=C(C#N)[C@H]3CCCC[C@H]3S2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(10-17(16)22-2)12-21-19-15(11-20)14-6-4-5-7-18(14)24-19/h8-10,12,14,18H,3-7H2,1-2H3/t14-,18-/m1/s1
InChIKeyBNYMNUMUBJTVOL-RDTXWAMCSA-N
XLogP4.55
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile (CID 2146267) is (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile is CCOc1ccc(C=NC2=C(C#N)[C@H]3CCCC[C@H]3S2)cc1OC.
What is the InChIKey of (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is BNYMNUMUBJTVOL-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(10-17(16)22-2)12-21-19-15(11-20)14-6-4-5-7-18(14)24-19/h8-10,12,14,18H,3-7H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile?
(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 342.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2146267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).