1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C19H23FN4OS — CID 111854304

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H23FN4OS/c1-13-9-14(3-4-16(13)20)10-22-19(21-2)23-11-18(25)24-7-5-17-15(12-24)6-8-26-17/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H2,21,22,23)
InChIKeyHJECZJQJYHFDCX-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.45
Rot. Bonds4

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111854304) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111854304
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H23FN4OS/c1-13-9-14(3-4-16(13)20)10-22-19(21-2)23-11-18(25)24-7-5-17-15(12-24)6-8-26-17/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H2,21,22,23)
InChIKeyHJECZJQJYHFDCX-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854510
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231015
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362939
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901085
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956954
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295624
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203892
1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678549
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111592066
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111854304) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCC(=O)N1CCc2sccc2C1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is HJECZJQJYHFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-13-9-14(3-4-16(13)20)10-22-19(21-2)23-11-18(25)24-7-5-17-15(12-24)6-8-26-17/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 374.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).