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

C19H23FN4OS — CID 111307292

IUPAC3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN4OS/c1-21-19(23(2)12-14-3-5-16(20)6-4-14)22-11-18(25)24-9-7-17-15(13-24)8-10-26-17/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,21,22)
InChIKeyMRSKXRDEXDMTSU-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.48
Rot. Bonds4

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

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111307292) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
PubChem CID111307292
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN4OS/c1-21-19(23(2)12-14-3-5-16(20)6-4-14)22-11-18(25)24-9-7-17-15(13-24)8-10-26-17/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,21,22)
InChIKeyMRSKXRDEXDMTSU-UHFFFAOYSA-N
XLogP2.48
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274636
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-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293118
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-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854304
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272890
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 55503655
1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572129
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-[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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (CID 111307292) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCC(=O)N1CCc2sccc2C1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is MRSKXRDEXDMTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-21-19(23(2)12-14-3-5-16(20)6-4-14)22-11-18(25)24-9-7-17-15(13-24)8-10-26-17/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 374.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111307292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).