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

C24H22N2O4S — CID 118658632

IUPAC7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(CO)c4c3C)ccc12
InChIInChI=1S/C24H22N2O4S/c1-13-21-15(11-27)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-16(12-30-3)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29)
InChIKeyYWOYWRCZGYCSEN-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.85
Rot. Bonds6

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

7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658632) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658632
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(CO)c4c3C)ccc12
InChIInChI=1S/C24H22N2O4S/c1-13-21-15(11-27)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-16(12-30-3)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29)
InChIKeyYWOYWRCZGYCSEN-UHFFFAOYSA-N
XLogP4.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-acetyl-4-ethyl-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118689145
[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate
CID 118658050
3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid
CID 118658048
7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658349
7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 86268596
4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
CID 118658261
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658005
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane
CID 159345316
7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658610
7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
CID 140698554
4-methoxy-2-(methoxymethyl)-5-methyl-N-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 17410371
3-(methoxymethyl)-2-methyl-N-phenylbenzamide
CID 151203902

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 118658632) is 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is COCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(CO)c4c3C)ccc12.
What is the InChIKey of 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is YWOYWRCZGYCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-13-21-15(11-27)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-16(12-30-3)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29).
What are the key properties of 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).