N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H23ClN2O3S — CID 24671396

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C20H23ClN2O3S/c1-12-4-7-17-13(8-12)9-18(27-17)20(25)23(2)11-19(24)22-15-10-14(21)5-6-16(15)26-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,22,24)
InChIKeyYYMKWMMZBKYTOV-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.25
Rot. Bonds5

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24671396) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24671396
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C20H23ClN2O3S/c1-12-4-7-17-13(8-12)9-18(27-17)20(25)23(2)11-19(24)22-15-10-14(21)5-6-16(15)26-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,22,24)
InChIKeyYYMKWMMZBKYTOV-UHFFFAOYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24671396) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YYMKWMMZBKYTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-12-4-7-17-13(8-12)9-18(27-17)20(25)23(2)11-19(24)22-15-10-14(21)5-6-16(15)26-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).