1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone

C19H21FN2O3S — CID 167133041

IUPAC1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)N2CC[C@H](O)C2)c1C
InChIInChI=1S/C19H21FN2O3S/c1-10-4-5-15(14(20)8-10)21-18-16(11(2)17(26-18)12(3)23)19(25)22-7-6-13(24)9-22/h4-5,8,13,21,24H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyOYRDSBFHYICFEK-ZDUSSCGKSA-N
MW376.45 g/mol
LogP3.66
Rot. Bonds4

About 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone

1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone (PubChem CID 167133041) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
PubChem CID167133041
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)N2CC[C@H](O)C2)c1C
InChIInChI=1S/C19H21FN2O3S/c1-10-4-5-15(14(20)8-10)21-18-16(11(2)17(26-18)12(3)23)19(25)22-7-6-13(24)9-22/h4-5,8,13,21,24H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyOYRDSBFHYICFEK-ZDUSSCGKSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
CID 167133053
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
N-(2-fluoro-4-methylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333977
ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 143666994
1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 67156929
(3-hydroxypyrrolidin-1-yl)-(2,4,6-trifluorophenyl)methanone
CID 65100423
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
(3R)-3-hydroxy-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 111431556
ethane;[3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridin-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 143636055
5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
CID 162352476

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone (CID 167133041) is 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone is CC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)N2CC[C@H](O)C2)c1C.
What is the InChIKey of 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone?
The InChIKey is OYRDSBFHYICFEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-10-4-5-15(14(20)8-10)21-18-16(11(2)17(26-18)12(3)23)19(25)22-7-6-13(24)9-22/h4-5,8,13,21,24H,6-7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone?
1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone has a molecular weight of 376.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone is sourced from PubChem (CID 167133041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).