N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide

C18H16ClNO2S — CID 675788

IUPACN-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N(C)Cc3ccccc3)sc2c1
InChIInChI=1S/C18H16ClNO2S/c1-20(11-12-6-4-3-5-7-12)18(21)17-16(19)14-9-8-13(22-2)10-15(14)23-17/h3-10H,11H2,1-2H3
InChIKeyXTRMEYDUCVBSDK-UHFFFAOYSA-N
MW345.85 g/mol
LogP4.84
Rot. Bonds4

About N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide

N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 675788) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID675788
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC NameN-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N(C)Cc3ccccc3)sc2c1
InChIInChI=1S/C18H16ClNO2S/c1-20(11-12-6-4-3-5-7-12)18(21)17-16(19)14-9-8-13(22-2)10-15(14)23-17/h3-10H,11H2,1-2H3
InChIKeyXTRMEYDUCVBSDK-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide (CID 675788) is N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N(C)Cc3ccccc3)sc2c1.
What is the InChIKey of N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XTRMEYDUCVBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-20(11-12-6-4-3-5-7-12)18(21)17-16(19)14-9-8-13(22-2)10-15(14)23-17/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide?
N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-6-methoxy-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 675788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).