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

C22H28FN3O2S — CID 7237776

IUPAC1-[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
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C22H28FN3O2S/c1-15(2)13-25(22(28)24(3)4)14-20(27)26-11-9-19-18(10-12-29-19)21(26)16-5-7-17(23)8-6-16/h5-8,10,12,15,21H,9,11,13-14H2,1-4H3/t21-/m0/s1
InChIKeyXEZOLZZNCJBMMX-NRFANRHFSA-N
MW417.55 g/mol
LogP4.00
Rot. Bonds5

About 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

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 (PubChem CID 7237776) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID7237776
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name1-[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
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C22H28FN3O2S/c1-15(2)13-25(22(28)24(3)4)14-20(27)26-11-9-19-18(10-12-29-19)21(26)16-5-7-17(23)8-6-16/h5-8,10,12,15,21H,9,11,13-14H2,1-4H3/t21-/m0/s1
InChIKeyXEZOLZZNCJBMMX-NRFANRHFSA-N
XLogP4.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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
1,1-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
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
1-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-prop-2-enylurea
CID 7361508
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 3366246
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 4544921
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 3915343
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 3252663
1-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-propan-2-ylurea
CID 7238383
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7265461
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460
2-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42776199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is XEZOLZZNCJBMMX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-15(2)13-25(22(28)24(3)4)14-20(27)26-11-9-19-18(10-12-29-19)21(26)16-5-7-17(23)8-6-16/h5-8,10,12,15,21H,9,11,13-14H2,1-4H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7237776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).