ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate

C27H35NO4S — CID 139391472

IUPACethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C3CCOCC3)cc2)sc2c1CC(C)(C)CC2(C)C
InChIInChI=1S/C27H35NO4S/c1-6-32-25(30)21-20-15-26(2,3)16-27(4,5)22(20)33-24(21)28-23(29)19-9-7-17(8-10-19)18-11-13-31-14-12-18/h7-10,18H,6,11-16H2,1-5H3,(H,28,29)
InChIKeyZCFIUXXLRBZVCG-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.32
Rot. Bonds5

About ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 139391472) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate
PubChem CID139391472
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C3CCOCC3)cc2)sc2c1CC(C)(C)CC2(C)C
InChIInChI=1S/C27H35NO4S/c1-6-32-25(30)21-20-15-26(2,3)16-27(4,5)22(20)33-24(21)28-23(29)19-9-7-17(8-10-19)18-11-13-31-14-12-18/h7-10,18H,6,11-16H2,1-5H3,(H,28,29)
InChIKeyZCFIUXXLRBZVCG-UHFFFAOYSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 93472601
2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
CID 139404136
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163952
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558645
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate (CID 139391472) is ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(C3CCOCC3)cc2)sc2c1CC(C)(C)CC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZCFIUXXLRBZVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-6-32-25(30)21-20-15-26(2,3)16-27(4,5)22(20)33-24(21)28-23(29)19-9-7-17(8-10-19)18-11-13-31-14-12-18/h7-10,18H,6,11-16H2,1-5H3,(H,28,29).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 469.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 139391472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).