3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

C15H15ClFNO3S — CID 97150380

IUPAC3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C15H15ClFNO3S/c1-18(7-9-8-20-5-6-21-9)15(19)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-4,9H,5-8H2,1H3/t9-/m0/s1
InChIKeyZUXZMRJJOZRPLF-VIFPVBQESA-N
MW343.81 g/mol
LogP3.18
Rot. Bonds3

About 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 97150380) has the molecular formula C15H15ClFNO3S and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID97150380
Molecular FormulaC15H15ClFNO3S
Molecular Weight343.81 g/mol
Exact Mass343.04
IUPAC Name3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C15H15ClFNO3S/c1-18(7-9-8-20-5-6-21-9)15(19)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-4,9H,5-8H2,1H3/t9-/m0/s1
InChIKeyZUXZMRJJOZRPLF-VIFPVBQESA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide (CID 97150380) is 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide is CN(C[C@H]1COCCO1)C(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ZUXZMRJJOZRPLF-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15ClFNO3S/c1-18(7-9-8-20-5-6-21-9)15(19)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-4,9H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 343.81 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97150380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).