3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide

C22H19ClN2O4S — CID 1458908

About 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 1458908) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 1458908
• Molecular Formula: C22H19ClN2O4S
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.08
• IUPAC Name: 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc2cc(CN(CCO)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1
• InChI: InChI=1S/C22H19ClN2O4S/c1-29-15-7-6-13-10-14(21(27)24-17(13)11-15)12-25(8-9-26)22(28)20-19(23)16-4-2-3-5-18(16)30-20/h2-7,10-11,26H,8-9,12H2,1H3,(H,24,27)
• InChIKey: RUJSTCBEXABEIJ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 1458908) is 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc2cc(CN(CCO)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1.

What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is RUJSTCBEXABEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-29-15-7-6-13-10-14(21(27)24-17(13)11-15)12-25(8-9-26)22(28)20-19(23)16-4-2-3-5-18(16)30-20/h2-7,10-11,26H,8-9,12H2,1H3,(H,24,27).

What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 442.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1458908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).