N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C14H13ClFNOS — CID 115456008

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCl)CC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H13ClFNOS/c15-7-14(3-4-14)8-17-13(18)12-5-9-1-2-10(16)6-11(9)19-12/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyMWCPFBGZQUJKAC-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.79
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 115456008) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID115456008
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCl)CC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H13ClFNOS/c15-7-14(3-4-14)8-17-13(18)12-5-9-1-2-10(16)6-11(9)19-12/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyMWCPFBGZQUJKAC-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 106366646
5-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 103849224
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-(4-fluorophenyl)acetamide
CID 115455987
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 103800992

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 115456008) is N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NCC1(CCl)CC1)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MWCPFBGZQUJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c15-7-14(3-4-14)8-17-13(18)12-5-9-1-2-10(16)6-11(9)19-12/h1-2,5-6H,3-4,7-8H2,(H,17,18).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 297.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115456008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).