methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate

C19H22FN5OS2 — CID 171488993

IUPACmethyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
SMILESCS/C(=N\C1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCC2)nc1F
InChIInChI=1S/C19H22FN5OS2/c1-28-19(15-4-5-16(23-18(15)20)24-7-2-3-8-24)22-13-6-9-25(17(26)10-13)14(11-21)12-27/h4-5,10-12H,2-3,6-9,21H2,1H3/b14-11+,22-19-
InChIKeyVTJGNNZIGWWMQK-ZDFGYQKHSA-N
MW419.55 g/mol
LogP2.85
Rot. Bonds5

About methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate

methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate (PubChem CID 171488993) has the molecular formula C19H22FN5OS2 and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
PubChem CID171488993
Molecular FormulaC19H22FN5OS2
Molecular Weight419.55 g/mol
Exact Mass419.12
IUPAC Namemethyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
SMILESCS/C(=N\C1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCC2)nc1F
InChIInChI=1S/C19H22FN5OS2/c1-28-19(15-4-5-16(23-18(15)20)24-7-2-3-8-24)22-13-6-9-25(17(26)10-13)14(11-21)12-27/h4-5,10-12H,2-3,6-9,21H2,1H3/b14-11+,22-19-
InChIKeyVTJGNNZIGWWMQK-ZDFGYQKHSA-N
XLogP2.85
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate 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

[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134502920
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255
4-Amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one
CID 166475264
(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
CID 167073656
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4,9-dimethylidene-6,7-dihydro-5H-1,3,7-thiadiazonin-8-one
CID 169560432
5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171488975
(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
CID 171488976
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489000

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate?
The IUPAC name of methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate (CID 171488993) is methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate.
What is the SMILES notation for methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate?
The canonical SMILES for methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate is CS/C(=N\C1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCC2)nc1F.
What is the InChIKey of methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate?
The InChIKey is VTJGNNZIGWWMQK-ZDFGYQKHSA-N. The full InChI is InChI=1S/C19H22FN5OS2/c1-28-19(15-4-5-16(23-18(15)20)24-7-2-3-8-24)22-13-6-9-25(17(26)10-13)14(11-21)12-27/h4-5,10-12H,2-3,6-9,21H2,1H3/b14-11+,22-19-.
What are the key properties of methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate?
methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate has a molecular weight of 419.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate is sourced from PubChem (CID 171488993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).