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

C25H35N3O3S — CID 93171729

IUPAC1-[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
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)NC(C)C
InChIInChI=1S/C25H35N3O3S/c1-6-11-27(25(30)26-17(2)3)15-24(29)28-12-9-23-20(10-13-32-23)21(28)16-31-22-8-7-18(4)14-19(22)5/h7-8,10,13-14,17,21H,6,9,11-12,15-16H2,1-5H3,(H,26,30)/t21-/m1/s1
InChIKeyVWVVYUVWWBHLPB-OAQYLSRUSA-N
MW457.64 g/mol
LogP4.70
Rot. Bonds8

About 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

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 (PubChem CID 93171729) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID93171729
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name1-[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
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)NC(C)C
InChIInChI=1S/C25H35N3O3S/c1-6-11-27(25(30)26-17(2)3)15-24(29)28-12-9-23-20(10-13-32-23)21(28)16-31-22-8-7-18(4)14-19(22)5/h7-8,10,13-14,17,21H,6,9,11-12,15-16H2,1-5H3,(H,26,30)/t21-/m1/s1
InChIKeyVWVVYUVWWBHLPB-OAQYLSRUSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-[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
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
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
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
1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(propyl)amino]ethanone
CID 46026956
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-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]acetamide
CID 93168561
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylbutyl)acetamide
CID 46011185
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93168581
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylbutyl)propanamide
CID 46011190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)NC(C)C.
What is the InChIKey of 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?
The InChIKey is VWVVYUVWWBHLPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-6-11-27(25(30)26-17(2)3)15-24(29)28-12-9-23-20(10-13-32-23)21(28)16-31-22-8-7-18(4)14-19(22)5/h7-8,10,13-14,17,21H,6,9,11-12,15-16H2,1-5H3,(H,26,30)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93171729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).