5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

C16H18FNO3S — CID 111486185

IUPAC5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCOCC2)sc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3S/c1-10-12-8-11(17)2-3-13(12)22-14(10)15(19)18-9-16(20)4-6-21-7-5-16/h2-3,8,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyVDLHINSPFUGBJU-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.62
Rot. Bonds3

About 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 111486185) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID111486185
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCOCC2)sc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3S/c1-10-12-8-11(17)2-3-13(12)22-14(10)15(19)18-9-16(20)4-6-21-7-5-16/h2-3,8,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyVDLHINSPFUGBJU-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzamide
CID 112702691
5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 110902894
7-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylquinoline-4-carboxamide
CID 111486130
2-bromo-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039867
5-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 103849224
2-[2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242733
5-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 86828116
5-fluoro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119510947
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55996331
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 86956771
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119522236

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 111486185) is 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC2(O)CCOCC2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VDLHINSPFUGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-10-12-8-11(17)2-3-13(12)22-14(10)15(19)18-9-16(20)4-6-21-7-5-16/h2-3,8,20H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).