diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate

C21H24N2O5S — CID 1234216

IUPACdiethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1[C@H](C(=O)OCC)CCC2
InChIInChI=1S/C21H24N2O5S/c1-3-27-19(24)14-11-8-12-15-16(14)17(20(25)28-4-2)18(29-15)23-21(26)22-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H2,22,23,26)/t14-/m1/s1
InChIKeyACHDZAUUCQYXHW-CQSZACIVSA-N
MW416.50 g/mol
LogP4.55
Rot. Bonds6

About diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate

diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate (PubChem CID 1234216) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate
PubChem CID1234216
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namediethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1[C@H](C(=O)OCC)CCC2
InChIInChI=1S/C21H24N2O5S/c1-3-27-19(24)14-11-8-12-15-16(14)17(20(25)28-4-2)18(29-15)23-21(26)22-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H2,22,23,26)/t14-/m1/s1
InChIKeyACHDZAUUCQYXHW-CQSZACIVSA-N
XLogP4.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl (2E)-2-(phenylcarbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 134123544
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4319474
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162664334
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4153697
ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162671201

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate?
The IUPAC name of diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate (CID 1234216) is diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate is CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1[C@H](C(=O)OCC)CCC2.
What is the InChIKey of diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate?
The InChIKey is ACHDZAUUCQYXHW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-27-19(24)14-11-8-12-15-16(14)17(20(25)28-4-2)18(29-15)23-21(26)22-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H2,22,23,26)/t14-/m1/s1.
What are the key properties of diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate?
diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate has a molecular weight of 416.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate is sourced from PubChem (CID 1234216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).