(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O3S — CID 120953822

IUPAC(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC1c2ccsc2CCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O3S/c1-2-13-10-4-6-26-14(10)3-5-22(13)15(23)9-21-7-11(16(24)25)12(8-21)17(18,19)20/h4,6,11-13H,2-3,5,7-9H2,1H3,(H,24,25)/t11-,12-,13?/m1/s1
InChIKeyRMPVAYJBKVSFBE-ZNRZSNADSA-N
MW390.43 g/mol
LogP2.78
Rot. Bonds4

About (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953822) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953822
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC1c2ccsc2CCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O3S/c1-2-13-10-4-6-26-14(10)3-5-22(13)15(23)9-21-7-11(16(24)25)12(8-21)17(18,19)20/h4,6,11-13H,2-3,5,7-9H2,1H3,(H,24,25)/t11-,12-,13?/m1/s1
InChIKeyRMPVAYJBKVSFBE-ZNRZSNADSA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742435
N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118745032
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023255
4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
CID 63068663
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
CID 63069451
3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid
CID 80996537
2-{4-[(3,5-Difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl}acetic acid
CID 110284274
2-{4-[(2-Fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl}acetic acid
CID 110284275
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258568
1-[2-[[(4-Fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904716
(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953753
(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953754

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953822) is (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC1c2ccsc2CCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMPVAYJBKVSFBE-ZNRZSNADSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-2-13-10-4-6-26-14(10)3-5-22(13)15(23)9-21-7-11(16(24)25)12(8-21)17(18,19)20/h4,6,11-13H,2-3,5,7-9H2,1H3,(H,24,25)/t11-,12-,13?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).