N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C18H19ClFNOS — CID 98689879

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19ClFNOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(19)13-5-4-12(20)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-,11-,14+/m0/s1
InChIKeyVWYRUAJOAWWHQP-AYGWYOGXSA-N
MW351.87 g/mol
LogP5.25
Rot. Bonds3

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 98689879) has the molecular formula C18H19ClFNOS and a molecular weight of 351.87 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID98689879
Molecular FormulaC18H19ClFNOS
Molecular Weight351.87 g/mol
Exact Mass351.09
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19ClFNOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(19)13-5-4-12(20)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-,11-,14+/m0/s1
InChIKeyVWYRUAJOAWWHQP-AYGWYOGXSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4-fluorobenzamide
CID 24708984
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 98689879) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is VWYRUAJOAWWHQP-AYGWYOGXSA-N. The full InChI is InChI=1S/C18H19ClFNOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(19)13-5-4-12(20)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-,11-,14+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 351.87 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).