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

C27H30FN3O4S — CID 46012789

IUPAC1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
SMILESCOCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19-6-8-21(9-7-19)29-27(33)30(13-14-34-2)17-26(32)31-12-10-25-23(11-15-36-25)24(31)18-35-22-5-3-4-20(28)16-22/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3,(H,29,33)
InChIKeyVKDCQJGRNUPDLZ-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.88
Rot. Bonds9

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

1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (PubChem CID 46012789) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
PubChem CID46012789
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
SMILESCOCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19-6-8-21(9-7-19)29-27(33)30(13-14-34-2)17-26(32)31-12-10-25-23(11-15-36-25)24(31)18-35-22-5-3-4-20(28)16-22/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3,(H,29,33)
InChIKeyVKDCQJGRNUPDLZ-UHFFFAOYSA-N
XLogP4.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea 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

1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
CID 93172274
1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012635
3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 98216418
1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 93172112
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46011837
3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
CID 93172272
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 93170212
N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 46011889
1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea
CID 93172276
3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
CID 46012515
2-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169100
3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (CID 46012789) is 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is COCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The InChIKey is VKDCQJGRNUPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-19-6-8-21(9-7-19)29-27(33)30(13-14-34-2)17-26(32)31-12-10-25-23(11-15-36-25)24(31)18-35-22-5-3-4-20(28)16-22/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3,(H,29,33).
What are the key properties of 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea has a molecular weight of 511.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 46012789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).