N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide

C19H19NO3S — CID 67184430

IUPACN-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cccc(-c2cccc3cc(CO)sc23)c1
InChIInChI=1S/C19H19NO3S/c1-23-9-8-18(22)20-15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-21)24-19(14)17/h2-7,10-11,21H,8-9,12H2,1H3,(H,20,22)
InChIKeyAWCIFJWDDBKGJD-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide

N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide (PubChem CID 67184430) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide
PubChem CID67184430
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC NameN-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cccc(-c2cccc3cc(CO)sc23)c1
InChIInChI=1S/C19H19NO3S/c1-23-9-8-18(22)20-15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-21)24-19(14)17/h2-7,10-11,21H,8-9,12H2,1H3,(H,20,22)
InChIKeyAWCIFJWDDBKGJD-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide?
The IUPAC name of N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide (CID 67184430) is N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide?
The canonical SMILES for N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide is COCCC(=O)Nc1cccc(-c2cccc3cc(CO)sc23)c1.
What is the InChIKey of N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide?
The InChIKey is AWCIFJWDDBKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-23-9-8-18(22)20-15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-21)24-19(14)17/h2-7,10-11,21H,8-9,12H2,1H3,(H,20,22).
What are the key properties of N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide?
N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide has a molecular weight of 341.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide is sourced from PubChem (CID 67184430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).