1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea

C25H35N3O3S — CID 93171737

IUPAC1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
SMILESCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C25H35N3O3S/c1-7-26-24(30)28(25(4,5)6)15-23(29)27-12-10-22-19(11-13-32-22)20(27)16-31-21-9-8-17(2)14-18(21)3/h8-9,11,13-14,20H,7,10,12,15-16H2,1-6H3,(H,26,30)/t20-/m1/s1
InChIKeyDJIFWPAOVHALRV-HXUWFJFHSA-N
MW457.64 g/mol
LogP4.70
Rot. Bonds6

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

1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea (PubChem CID 93171737) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea.

Molecular Properties

Compound Name1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
PubChem CID93171737
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
SMILESCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C25H35N3O3S/c1-7-26-24(30)28(25(4,5)6)15-23(29)27-12-10-22-19(11-13-32-22)20(27)16-31-21-9-8-17(2)14-18(21)3/h8-9,11,13-14,20H,7,10,12,15-16H2,1-6H3,(H,26,30)/t20-/m1/s1
InChIKeyDJIFWPAOVHALRV-HXUWFJFHSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea with MolForge

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Related Compounds

N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 93168471
N-tert-butyl-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
CID 93168494
N-tert-butyl-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46011143
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-[(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-ethylbenzamide
CID 93168363
N-cyclopropyl-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 46011111
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-[(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-[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
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
1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
CID 46012566

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The IUPAC name of 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea (CID 93171737) is 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea.
What is the SMILES notation for 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The canonical SMILES for 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea is CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The InChIKey is DJIFWPAOVHALRV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-7-26-24(30)28(25(4,5)6)15-23(29)27-12-10-22-19(11-13-32-22)20(27)16-31-21-9-8-17(2)14-18(21)3/h8-9,11,13-14,20H,7,10,12,15-16H2,1-6H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea has a molecular weight of 457.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea is sourced from PubChem (CID 93171737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).