methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate

C22H29NO2S — CID 118238554

IUPACmethyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C22H29NO2S/c1-14-17-18(22(4,5)13-12-21(17,2)3)26-19(14)23(6)16-10-8-15(9-11-16)20(24)25-7/h8-11H,12-13H2,1-7H3
InChIKeyOMQVFLUGQTXIPE-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.96
Rot. Bonds3

About methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate

methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate (PubChem CID 118238554) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
PubChem CID118238554
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Namemethyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C22H29NO2S/c1-14-17-18(22(4,5)13-12-21(17,2)3)26-19(14)23(6)16-10-8-15(9-11-16)20(24)25-7/h8-11H,12-13H2,1-7H3
InChIKeyOMQVFLUGQTXIPE-UHFFFAOYSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate with MolForge

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Related Compounds

Ethyl 4-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarbonylamino)benzoate
CID 769095
Ethyl 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4433545
Ethyl 3-(4-fluorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 10293972
Ethyl 3-(2-fluorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084014
Ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084019
Ethyl 6-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
CID 21084028
Ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
CID 21084037
Ethyl 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
CID 21084038
Ethyl 7-(3-fluorophenyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084050
Ethyl 7-(4-fluorophenyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084068
Ethyl 3-(3-fluorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 69525860
Methylethyl 4-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarbonylamino)benzoate
CID 1223847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate (CID 118238554) is methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate is COC(=O)c1ccc(N(C)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The InChIKey is OMQVFLUGQTXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-14-17-18(22(4,5)13-12-21(17,2)3)26-19(14)23(6)16-10-8-15(9-11-16)20(24)25-7/h8-11H,12-13H2,1-7H3.
What are the key properties of methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate has a molecular weight of 371.55 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate is sourced from PubChem (CID 118238554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).