2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H25N3O2S — CID 22200145

IUPAC2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3CCc4ccccc4C3)c2C(N)=O)C1
InChIInChI=1S/C21H25N3O2S/c1-13-6-7-16-17(10-13)27-21(19(16)20(22)26)23-18(25)12-24-9-8-14-4-2-3-5-15(14)11-24/h2-5,13H,6-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyXSWQVBWMVVBRCX-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.97
Rot. Bonds4

About 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 22200145) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID22200145
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3CCc4ccccc4C3)c2C(N)=O)C1
InChIInChI=1S/C21H25N3O2S/c1-13-6-7-16-17(10-13)27-21(19(16)20(22)26)23-18(25)12-24-9-8-14-4-2-3-5-15(14)11-24/h2-5,13H,6-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyXSWQVBWMVVBRCX-UHFFFAOYSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

3-[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2495684
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23410455
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2495679
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 22200145) is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CN3CCc4ccccc4C3)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XSWQVBWMVVBRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-6-7-16-17(10-13)27-21(19(16)20(22)26)23-18(25)12-24-9-8-14-4-2-3-5-15(14)11-24/h2-5,13H,6-12H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 22200145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).