(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H24N2O2S — CID 37462538

IUPAC(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c1
InChIInChI=1S/C20H24N2O2S/c1-12-7-8-18-16(9-12)11-19(25-18)20(24)21-13(2)15-5-4-6-17(10-15)22-14(3)23/h4-6,10-13H,7-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+/m1/s1
InChIKeyULGJOASCTCBATJ-OLZOCXBDSA-N
MW356.49 g/mol
LogP4.32
Rot. Bonds4

About (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 37462538) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID37462538
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c1
InChIInChI=1S/C20H24N2O2S/c1-12-7-8-18-16(9-12)11-19(25-18)20(24)21-13(2)15-5-4-6-17(10-15)22-14(3)23/h4-6,10-13H,7-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+/m1/s1
InChIKeyULGJOASCTCBATJ-OLZOCXBDSA-N
XLogP4.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51247196
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
dimethyl-[(2R)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937474
dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937482
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 110904718
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[1-(3-acetamidophenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43057862

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 37462538) is (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=O)Nc1cccc([C@H](C)NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c1.
What is the InChIKey of (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ULGJOASCTCBATJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-12-7-8-18-16(9-12)11-19(25-18)20(24)21-13(2)15-5-4-6-17(10-15)22-14(3)23/h4-6,10-13H,7-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 37462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).