(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H35N3O3S — CID 51666818

IUPAC(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C26H35N3O3S/c1-4-32-20-11-9-19(10-12-20)27-25(31)24-21-13-8-17(2)15-22(21)33-26(24)28-23(30)16-29-14-6-5-7-18(29)3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,27,31)(H,28,30)/t17-,18-/m1/s1
InChIKeyZLYZFZWAWPZMOA-QZTJIDSGSA-N
MW469.65 g/mol
LogP5.34
Rot. Bonds7

About (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51666818) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51666818
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C26H35N3O3S/c1-4-32-20-11-9-19(10-12-20)27-25(31)24-21-13-8-17(2)15-22(21)33-26(24)28-23(30)16-29-14-6-5-7-18(29)3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,27,31)(H,28,30)/t17-,18-/m1/s1
InChIKeyZLYZFZWAWPZMOA-QZTJIDSGSA-N
XLogP5.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
N-(4-ethoxyphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583349
N-(4-ethoxyphenyl)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2854368
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
ethyl 2-[[2-(4-ethoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636037
2-acetamido-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3597995
N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3833608
N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875521
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
(6R)-2-[[2-(azepan-1-yl)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875282
methyl (6R)-2-[[2-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51666818) is (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@@H](C)C3)cc1.
What is the InChIKey of (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZLYZFZWAWPZMOA-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-4-32-20-11-9-19(10-12-20)27-25(31)24-21-13-8-17(2)15-22(21)33-26(24)28-23(30)16-29-14-6-5-7-18(29)3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,27,31)(H,28,30)/t17-,18-/m1/s1.
What are the key properties of (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51666818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).