3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

C14H11ClFN3OS2 — CID 72924141

IUPAC3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc(CCNC(=O)c2sc3cccc(F)c3c2Cl)s1
InChIInChI=1S/C14H11ClFN3OS2/c1-7-18-19-10(21-7)5-6-17-14(20)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyLARXLYXFMCQADA-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.83
Rot. Bonds4

About 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 72924141) has the molecular formula C14H11ClFN3OS2 and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID72924141
Molecular FormulaC14H11ClFN3OS2
Molecular Weight355.85 g/mol
Exact Mass355.00
IUPAC Name3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc(CCNC(=O)c2sc3cccc(F)c3c2Cl)s1
InChIInChI=1S/C14H11ClFN3OS2/c1-7-18-19-10(21-7)5-6-17-14(20)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyLARXLYXFMCQADA-UHFFFAOYSA-N
XLogP3.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
3-chloro-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 14872487
N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
CID 1245212
3-(2-fluorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-phenylpropanamide
CID 72925472
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 39854884
3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 25236737
3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987142
3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
CID 1246057
methyl N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 110870268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 72924141) is 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is Cc1nnc(CCNC(=O)c2sc3cccc(F)c3c2Cl)s1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LARXLYXFMCQADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS2/c1-7-18-19-10(21-7)5-6-17-14(20)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4H,5-6H2,1H3,(H,17,20).
What are the key properties of 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 355.85 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 72924141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).