7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C27H25N3O5S — CID 118658071

IUPAC7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CC(O)C5)cccc4n3)c(C)c12
InChIInChI=1S/C27H25N3O5S/c1-14-23-16(13-35-3)7-8-18(15(2)31)25(23)36-24(14)26(33)29-22-10-9-19-20(5-4-6-21(19)28-22)27(34)30-11-17(32)12-30/h4-10,17,32H,11-13H2,1-3H3,(H,28,29,33)
InChIKeyBWBONDWSYBFRDQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.18
Rot. Bonds6

About 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658071) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658071
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CC(O)C5)cccc4n3)c(C)c12
InChIInChI=1S/C27H25N3O5S/c1-14-23-16(13-35-3)7-8-18(15(2)31)25(23)36-24(14)26(33)29-22-10-9-19-20(5-4-6-21(19)28-22)27(34)30-11-17(32)12-30/h4-10,17,32H,11-13H2,1-3H3,(H,28,29,33)
InChIKeyBWBONDWSYBFRDQ-UHFFFAOYSA-N
XLogP4.18
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9464076, Example 2
CID 118658005
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658396
US9464076, Example 109
CID 86269212
US9464076, Example 67
CID 86269418
US9464076, Example 77
CID 86269421
7-acetyl-N-[4-[(4-hydroxypiperidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658003
US9464076, Example 102
CID 118658007
7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658030
(R)-7-Acetyl-N-(4-((3-hydroxypyrrolidin-1-yl)methyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide
CID 118658032
7-acetyl-N-[4-(dimethylamino)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658040
Benzo[b]thiophene-2-carboxamide, 7-acetyl-N-[4-(1-hydroxyethyl)-2-quinolinyl]-4-(methoxymethyl)-3-methyl-
CID 118658067
7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658074

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658071) is 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CC(O)C5)cccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is BWBONDWSYBFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-14-23-16(13-35-3)7-8-18(15(2)31)25(23)36-24(14)26(33)29-22-10-9-19-20(5-4-6-21(19)28-22)27(34)30-11-17(32)12-30/h4-10,17,32H,11-13H2,1-3H3,(H,28,29,33).
What are the key properties of 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[5-(3-hydroxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).