N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide

C18H11ClF2N2O3S — CID 58486834

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H11ClF2N2O3S/c1-9-4-5-27-16(9)17(24)23-15-3-2-10(8-22-15)11-6-13-14(7-12(11)19)26-18(20,21)25-13/h2-8H,1H3,(H,22,23,24)
InChIKeyOZASZYKQMSUZEF-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.35
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide (PubChem CID 58486834) has the molecular formula C18H11ClF2N2O3S and a molecular weight of 408.81 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
PubChem CID58486834
Molecular FormulaC18H11ClF2N2O3S
Molecular Weight408.81 g/mol
Exact Mass408.01
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H11ClF2N2O3S/c1-9-4-5-27-16(9)17(24)23-15-3-2-10(8-22-15)11-6-13-14(7-12(11)19)26-18(20,21)25-13/h2-8H,1H3,(H,22,23,24)
InChIKeyOZASZYKQMSUZEF-UHFFFAOYSA-N
XLogP5.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide (CID 58486834) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide?
The InChIKey is OZASZYKQMSUZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O3S/c1-9-4-5-27-16(9)17(24)23-15-3-2-10(8-22-15)11-6-13-14(7-12(11)19)26-18(20,21)25-13/h2-8H,1H3,(H,22,23,24).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide has a molecular weight of 408.81 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 58486834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).