3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide

C18H13ClF3NOS — CID 55860623

IUPAC3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(Cc1c(F)cccc1F)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClF3NOS/c1-9(7-12-13(21)3-2-4-14(12)22)23-18(24)17-16(19)11-6-5-10(20)8-15(11)25-17/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyALXSHWYWTYWKAH-UHFFFAOYSA-N
MW383.82 g/mol
LogP5.33
Rot. Bonds4

About 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 55860623) has the molecular formula C18H13ClF3NOS and a molecular weight of 383.82 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID55860623
Molecular FormulaC18H13ClF3NOS
Molecular Weight383.82 g/mol
Exact Mass383.04
IUPAC Name3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(Cc1c(F)cccc1F)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClF3NOS/c1-9(7-12-13(21)3-2-4-14(12)22)23-18(24)17-16(19)11-6-5-10(20)8-15(11)25-17/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyALXSHWYWTYWKAH-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.82
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
CID 5114852
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 55860623) is 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide is CC(Cc1c(F)cccc1F)NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ALXSHWYWTYWKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NOS/c1-9(7-12-13(21)3-2-4-14(12)22)23-18(24)17-16(19)11-6-5-10(20)8-15(11)25-17/h2-6,8-9H,7H2,1H3,(H,23,24).
What are the key properties of 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 383.82 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55860623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).