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

C29H35N3O3S — CID 46012599

IUPAC1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
SMILESCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H35N3O3S/c1-5-14-31(29(34)30-23-9-6-20(2)7-10-23)18-28(33)32-15-12-27-24(13-16-36-27)25(32)19-35-26-11-8-21(3)17-22(26)4/h6-11,13,16-17,25H,5,12,14-15,18-19H2,1-4H3,(H,30,34)
InChIKeyAQUMYIZGRMNRHJ-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.12
Rot. Bonds8

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

1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (PubChem CID 46012599) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
PubChem CID46012599
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
SMILESCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H35N3O3S/c1-5-14-31(29(34)30-23-9-6-20(2)7-10-23)18-28(33)32-15-12-27-24(13-16-36-27)25(32)19-35-26-11-8-21(3)17-22(26)4/h6-11,13,16-17,25H,5,12,14-15,18-19H2,1-4H3,(H,30,34)
InChIKeyAQUMYIZGRMNRHJ-UHFFFAOYSA-N
XLogP6.12
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 ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-tert-butyl-1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
CID 46012595
1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
CID 93171653
1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
CID 93171729
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 93168444
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-[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
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 93168455
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylfuran-2-carboxamide
CID 93168429
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylacetamide
CID 93168349
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 93168450
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-propylbenzamide
CID 93168448
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea?
The IUPAC name of 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (CID 46012599) is 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea.
What is the SMILES notation for 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea?
The canonical SMILES for 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea is CCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea?
The InChIKey is AQUMYIZGRMNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-5-14-31(29(34)30-23-9-6-20(2)7-10-23)18-28(33)32-15-12-27-24(13-16-36-27)25(32)19-35-26-11-8-21(3)17-22(26)4/h6-11,13,16-17,25H,5,12,14-15,18-19H2,1-4H3,(H,30,34).
What are the key properties of 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea?
1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea has a molecular weight of 505.68 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea is sourced from PubChem (CID 46012599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).