ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate

C22H27NO2S — CID 67770395

IUPACethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1csc(N=Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C22H27NO2S/c1-6-25-20(24)16-12-19(26-14-16)23-13-15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h7-8,11-14H,6,9-10H2,1-5H3
InChIKeyHGKTYVGWQHYRQG-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.02
Rot. Bonds4

About ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate

ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate (PubChem CID 67770395) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate
PubChem CID67770395
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Nameethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1csc(N=Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C22H27NO2S/c1-6-25-20(24)16-12-19(26-14-16)23-13-15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h7-8,11-14H,6,9-10H2,1-5H3
InChIKeyHGKTYVGWQHYRQG-UHFFFAOYSA-N
XLogP6.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate (CID 67770395) is ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1csc(N=Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is HGKTYVGWQHYRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-6-25-20(24)16-12-19(26-14-16)23-13-15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h7-8,11-14H,6,9-10H2,1-5H3.
What are the key properties of ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate?
ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 67770395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).