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

C29H30N4O4S — CID 118658030

IUPAC7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CCN(C)CC5)cccc4n3)c(C)c12
InChIInChI=1S/C29H30N4O4S/c1-17-25-19(16-37-4)8-9-20(18(2)34)27(25)38-26(17)28(35)31-24-11-10-21-22(6-5-7-23(21)30-24)29(36)33-14-12-32(3)13-15-33/h5-11H,12-16H2,1-4H3,(H,30,31,35)
InChIKeyZBXXPFPUBVVXJH-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.75
Rot. Bonds6

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

7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 118658030) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID118658030
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CCN(C)CC5)cccc4n3)c(C)c12
InChIInChI=1S/C29H30N4O4S/c1-17-25-19(16-37-4)8-9-20(18(2)34)27(25)38-26(17)28(35)31-24-11-10-21-22(6-5-7-23(21)30-24)29(36)33-14-12-32(3)13-15-33/h5-11H,12-16H2,1-4H3,(H,30,31,35)
InChIKeyZBXXPFPUBVVXJH-UHFFFAOYSA-N
XLogP4.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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
(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-Acetyl-N-(5-((3-hydroxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide
CID 118658071
7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658079

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (CID 118658030) is 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CCN(C)CC5)cccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZBXXPFPUBVVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-17-25-19(16-37-4)8-9-20(18(2)34)27(25)38-26(17)28(35)31-24-11-10-21-22(6-5-7-23(21)30-24)29(36)33-14-12-32(3)13-15-33/h5-11H,12-16H2,1-4H3,(H,30,31,35).
What are the key properties of 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).