(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide

C21H21FN2O2S — CID 54205088

IUPAC(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1F)NC(=O)CCc1csc2ccccc12
InChIInChI=1S/C21H21FN2O2S/c1-23-21(26)18(12-14-6-2-4-8-17(14)22)24-20(25)11-10-15-13-27-19-9-5-3-7-16(15)19/h2-9,13,18H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyPRYOPRSRSHXKOM-GOSISDBHSA-N
MW384.48 g/mol
LogP3.45
Rot. Bonds7

About (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide

(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide (PubChem CID 54205088) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide
PubChem CID54205088
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1F)NC(=O)CCc1csc2ccccc12
InChIInChI=1S/C21H21FN2O2S/c1-23-21(26)18(12-14-6-2-4-8-17(14)22)24-20(25)11-10-15-13-27-19-9-5-3-7-16(15)19/h2-9,13,18H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyPRYOPRSRSHXKOM-GOSISDBHSA-N
XLogP3.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide?
The IUPAC name of (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide (CID 54205088) is (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide?
The canonical SMILES for (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide is CNC(=O)[C@@H](Cc1ccccc1F)NC(=O)CCc1csc2ccccc12.
What is the InChIKey of (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide?
The InChIKey is PRYOPRSRSHXKOM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-23-21(26)18(12-14-6-2-4-8-17(14)22)24-20(25)11-10-15-13-27-19-9-5-3-7-16(15)19/h2-9,13,18H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide?
(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide has a molecular weight of 384.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 54205088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).