(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C18H18N2O2S — CID 95771444

IUPAC(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)Cc1ccccc1NC(=O)[C@@H]1CSc2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-19-17(21)10-12-6-2-4-8-15(12)20-18(22)14-11-23-16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeySDCCSBMPZXYQRX-CQSZACIVSA-N
MW326.42 g/mol
LogP2.80
Rot. Bonds4

About (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 95771444) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID95771444
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)Cc1ccccc1NC(=O)[C@@H]1CSc2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-19-17(21)10-12-6-2-4-8-15(12)20-18(22)14-11-23-16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeySDCCSBMPZXYQRX-CQSZACIVSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213650
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113268388
(2S)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 61179637
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
(3S)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]piperidine-3-carboxamide
CID 81124526
N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212938
N-(3-acetylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993497
1-amino-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]cyclopropane-1-carboxamide
CID 65464427

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 95771444) is (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is CNC(=O)Cc1ccccc1NC(=O)[C@@H]1CSc2ccccc21.
What is the InChIKey of (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is SDCCSBMPZXYQRX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-19-17(21)10-12-6-2-4-8-15(12)20-18(22)14-11-23-16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 95771444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).