3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide

C18H16ClNO2S — CID 17329801

IUPAC3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C18H16ClNO2S/c1-11(12-6-5-7-13(10-12)22-2)20-18(21)17-16(19)14-8-3-4-9-15(14)23-17/h3-11H,1-2H3,(H,20,21)
InChIKeyGTDVETGUGMWXGG-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.05
Rot. Bonds4

About 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 17329801) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID17329801
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C18H16ClNO2S/c1-11(12-6-5-7-13(10-12)22-2)20-18(21)17-16(19)14-8-3-4-9-15(14)23-17/h3-11H,1-2H3,(H,20,21)
InChIKeyGTDVETGUGMWXGG-UHFFFAOYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 17329801) is 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide is COc1cccc(C(C)NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GTDVETGUGMWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-11(12-6-5-7-13(10-12)22-2)20-18(21)17-16(19)14-8-3-4-9-15(14)23-17/h3-11H,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17329801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).