1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C22H29N3O2S — CID 7215314

IUPAC1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H29N3O2S/c1-16(2)14-24(22(27)23(3)4)15-20(26)25-12-10-19-18(11-13-28-19)21(25)17-8-6-5-7-9-17/h5-9,11,13,16,21H,10,12,14-15H2,1-4H3/t21-/m1/s1
InChIKeyRKLCFJGTCKXGJT-OAQYLSRUSA-N
MW399.56 g/mol
LogP3.86
Rot. Bonds5

About 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 7215314) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
PubChem CID7215314
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H29N3O2S/c1-16(2)14-24(22(27)23(3)4)15-20(26)25-12-10-19-18(11-13-28-19)21(25)17-8-6-5-7-9-17/h5-9,11,13,16,21H,10,12,14-15H2,1-4H3/t21-/m1/s1
InChIKeyRKLCFJGTCKXGJT-OAQYLSRUSA-N
XLogP3.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
CID 3412561
1-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
CID 7237776
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-thiophen-2-ylacetamide
CID 3627672
1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 5215768
1-(3-ethoxypropyl)-3,3-dimethyl-1-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 7301458
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 3252684
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide
CID 3896430
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 5205354
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 5105636
2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994
N-butyl-3-methyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]butanamide
CID 7218414
N-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7350078

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 7215314) is 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?
The InChIKey is RKLCFJGTCKXGJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16(2)14-24(22(27)23(3)4)15-20(26)25-12-10-19-18(11-13-28-19)21(25)17-8-6-5-7-9-17/h5-9,11,13,16,21H,10,12,14-15H2,1-4H3/t21-/m1/s1.
What are the key properties of 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?
1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 399.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 7215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).