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

C21H28N4OS — CID 111171709

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(22-2)23-14-20(26)25-12-10-19-18(15-25)11-13-27-19/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyLSLQVWRLGKZDHB-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.82
Rot. Bonds6

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171709) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171709
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(22-2)23-14-20(26)25-12-10-19-18(15-25)11-13-27-19/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyLSLQVWRLGKZDHB-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.82
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-[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-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 110999452
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362939
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373672
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethanone
CID 99639394
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-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine
CID 111583904
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403796
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111583903
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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 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) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCC(=O)N1CCc2sccc2C1)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is LSLQVWRLGKZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(22-2)23-14-20(26)25-12-10-19-18(15-25)11-13-27-19/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 384.55 g/mol, XLogP of 2.82, 6 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]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).