N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide

C20H21ClN2OS — CID 71067085

IUPACN-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide
SMILESC[C@@H](NCc1ccc(Cl)c(NC(=O)C2=CCCS2)c1)c1ccccc1
InChIInChI=1S/C20H21ClN2OS/c1-14(16-6-3-2-4-7-16)22-13-15-9-10-17(21)18(12-15)23-20(24)19-8-5-11-25-19/h2-4,6-10,12,14,22H,5,11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyNJEBDSRPEJDIKL-CQSZACIVSA-N
MW372.92 g/mol
LogP5.15
Rot. Bonds6

About N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide

N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 71067085) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide
PubChem CID71067085
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC NameN-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide
SMILESC[C@@H](NCc1ccc(Cl)c(NC(=O)C2=CCCS2)c1)c1ccccc1
InChIInChI=1S/C20H21ClN2OS/c1-14(16-6-3-2-4-7-16)22-13-15-9-10-17(21)18(12-15)23-20(24)19-8-5-11-25-19/h2-4,6-10,12,14,22H,5,11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyNJEBDSRPEJDIKL-CQSZACIVSA-N
XLogP5.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide (CID 71067085) is N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide is C[C@@H](NCc1ccc(Cl)c(NC(=O)C2=CCCS2)c1)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is NJEBDSRPEJDIKL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-14(16-6-3-2-4-7-16)22-13-15-9-10-17(21)18(12-15)23-20(24)19-8-5-11-25-19/h2-4,6-10,12,14,22H,5,11,13H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide?
N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 372.92 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 71067085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).