ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N2O3S — CID 735176

IUPACethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1[C@@H](C)CCC2
InChIInChI=1S/C18H20N2O3S/c1-3-23-18(22)15-14-11(2)5-4-6-13(14)24-17(15)20-16(21)12-7-9-19-10-8-12/h7-11H,3-6H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyLSDNBQJAHQGYHI-NSHDSACASA-N
MW344.44 g/mol
LogP4.01
Rot. Bonds4

About ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 735176) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID735176
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1[C@@H](C)CCC2
InChIInChI=1S/C18H20N2O3S/c1-3-23-18(22)15-14-11(2)5-4-6-13(14)24-17(15)20-16(21)12-7-9-19-10-8-12/h7-11H,3-6H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyLSDNBQJAHQGYHI-NSHDSACASA-N
XLogP4.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3372361
ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3512071
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4319474
ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162671201
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618
ethyl 2-(4-aminobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034032
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4111555
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162662835

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 735176) is ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1[C@@H](C)CCC2.
What is the InChIKey of ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LSDNBQJAHQGYHI-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-23-18(22)15-14-11(2)5-4-6-13(14)24-17(15)20-16(21)12-7-9-19-10-8-12/h7-11H,3-6H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).