(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide

C14H14ClFN2OS — CID 130299761

IUPAC(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESN[C@@H](Cc1cccs1)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C14H14ClFN2OS/c15-11-5-1-3-9(13(11)16)8-18-14(19)12(17)7-10-4-2-6-20-10/h1-6,12H,7-8,17H2,(H,18,19)/t12-/m0/s1
InChIKeyCWRNKHCRFZSYTN-LBPRGKRZSA-N
MW312.80 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide (PubChem CID 130299761) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
PubChem CID130299761
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESN[C@@H](Cc1cccs1)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C14H14ClFN2OS/c15-11-5-1-3-9(13(11)16)8-18-14(19)12(17)7-10-4-2-6-20-10/h1-6,12H,7-8,17H2,(H,18,19)/t12-/m0/s1
InChIKeyCWRNKHCRFZSYTN-LBPRGKRZSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide (CID 130299761) is (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide is N[C@@H](Cc1cccs1)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is CWRNKHCRFZSYTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c15-11-5-1-3-9(13(11)16)8-18-14(19)12(17)7-10-4-2-6-20-10/h1-6,12H,7-8,17H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 130299761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).