3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide

C18H16ClN3O2S — CID 40713816

IUPAC3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccn1
InChIInChI=1S/C18H16ClN3O2S/c1-11(13-7-4-5-9-20-13)22-15(23)10-21-18(24)17-16(19)12-6-2-3-8-14(12)25-17/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyFWPSPFKJRLIJOY-NSHDSACASA-N
MW373.87 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 40713816) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID40713816
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccn1
InChIInChI=1S/C18H16ClN3O2S/c1-11(13-7-4-5-9-20-13)22-15(23)10-21-18(24)17-16(19)12-6-2-3-8-14(12)25-17/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyFWPSPFKJRLIJOY-NSHDSACASA-N
XLogP3.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide (CID 40713816) is 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccn1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FWPSPFKJRLIJOY-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-11(13-7-4-5-9-20-13)22-15(23)10-21-18(24)17-16(19)12-6-2-3-8-14(12)25-17/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 373.87 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40713816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).