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

C29H35N3O3S — CID 46012682

IUPAC1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
SMILESCc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C)cc2)CC(C)C)cc1
InChIInChI=1S/C29H35N3O3S/c1-20(2)17-31(29(34)30-23-9-5-21(3)6-10-23)18-28(33)32-15-13-27-25(14-16-36-27)26(32)19-35-24-11-7-22(4)8-12-24/h5-12,14,16,20,26H,13,15,17-19H2,1-4H3,(H,30,34)
InChIKeyMABHCDUXXXNEMY-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.06
Rot. Bonds8

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

1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea (PubChem CID 46012682) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
PubChem CID46012682
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
SMILESCc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C)cc2)CC(C)C)cc1
InChIInChI=1S/C29H35N3O3S/c1-20(2)17-31(29(34)30-23-9-5-21(3)6-10-23)18-28(33)32-15-13-27-25(14-16-36-27)26(32)19-35-24-11-7-22(4)8-12-24/h5-12,14,16,20,26H,13,15,17-19H2,1-4H3,(H,30,34)
InChIKeyMABHCDUXXXNEMY-UHFFFAOYSA-N
XLogP6.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 93166812
3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012419
3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 93171360
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
1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 98272642
3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 46012678
1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
CID 93166875
1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
CID 93172007
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-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 98272434
1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
CID 46010282
1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
CID 93172068

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea?
The IUPAC name of 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea (CID 46012682) is 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea is Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C)cc2)CC(C)C)cc1.
What is the InChIKey of 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea?
The InChIKey is MABHCDUXXXNEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-20(2)17-31(29(34)30-23-9-5-21(3)6-10-23)18-28(33)32-15-13-27-25(14-16-36-27)26(32)19-35-24-11-7-22(4)8-12-24/h5-12,14,16,20,26H,13,15,17-19H2,1-4H3,(H,30,34).
What are the key properties of 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea?
1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea has a molecular weight of 505.68 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 46012682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).