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

C28H28FN3O3S — CID 118658086

IUPAC7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](F)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H28FN3O3S/c1-16-25-18(15-35-3)8-9-21(17(2)33)27(25)36-26(16)28(34)31-24-12-19(13-32-11-10-20(29)14-32)22-6-4-5-7-23(22)30-24/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,30,31,34)/t20-/m1/s1
InChIKeyCSWUOGDFASOQMG-HXUWFJFHSA-N
MW505.62 g/mol
LogP5.90
Rot. Bonds7

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

7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658086) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658086
Molecular FormulaC28H28FN3O3S
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC Name7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](F)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H28FN3O3S/c1-16-25-18(15-35-3)8-9-21(17(2)33)27(25)36-26(16)28(34)31-24-12-19(13-32-11-10-20(29)14-32)22-6-4-5-7-23(22)30-24/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,30,31,34)/t20-/m1/s1
InChIKeyCSWUOGDFASOQMG-HXUWFJFHSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658086) is 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](F)C4)c4ccccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is CSWUOGDFASOQMG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-16-25-18(15-35-3)8-9-21(17(2)33)27(25)36-26(16)28(34)31-24-12-19(13-32-11-10-20(29)14-32)22-6-4-5-7-23(22)30-24/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,30,31,34)/t20-/m1/s1.
What are the key properties of 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).