3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea

C24H32ClN3O3S — CID 93166869

IUPAC3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H32ClN3O3S/c1-5-12-27(23(30)26-24(2,3)4)15-22(29)28-13-10-21-19(11-14-32-21)20(28)16-31-18-8-6-17(25)7-9-18/h6-9,11,14,20H,5,10,12-13,15-16H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyLFGZLIZTFVISMX-FQEVSTJZSA-N
MW478.06 g/mol
LogP5.13
Rot. Bonds7

About 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea

3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea (PubChem CID 93166869) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
PubChem CID93166869
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H32ClN3O3S/c1-5-12-27(23(30)26-24(2,3)4)15-22(29)28-13-10-21-19(11-14-32-21)20(28)16-31-18-8-6-17(25)7-9-18/h6-9,11,14,20H,5,10,12-13,15-16H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyLFGZLIZTFVISMX-FQEVSTJZSA-N
XLogP5.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
CID 93166862
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide
CID 93166318
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
3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 46010273
3-tert-butyl-1-(3-methylbutyl)-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 93171472
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
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 93166324
3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012451
3-tert-butyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
CID 46012880
3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
CID 46010341
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
3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
CID 93172434

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea?
The IUPAC name of 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea (CID 93166869) is 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea?
The canonical SMILES for 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea?
The InChIKey is LFGZLIZTFVISMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-5-12-27(23(30)26-24(2,3)4)15-22(29)28-13-10-21-19(11-14-32-21)20(28)16-31-18-8-6-17(25)7-9-18/h6-9,11,14,20H,5,10,12-13,15-16H2,1-4H3,(H,26,30)/t20-/m0/s1.
What are the key properties of 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea?
3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea has a molecular weight of 478.06 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea is sourced from PubChem (CID 93166869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).