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

C21H24FN3O2S — CID 7361508

IUPAC1-[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
SMILESC=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C21H24FN3O2S/c1-4-11-24(21(27)23(2)3)14-19(26)25-12-9-18-17(10-13-28-18)20(25)15-5-7-16(22)8-6-15/h4-8,10,13,20H,1,9,11-12,14H2,2-3H3/t20-/m1/s1
InChIKeyQWEJSCHDOPZTCX-HXUWFJFHSA-N
MW401.51 g/mol
LogP3.53
Rot. Bonds5

About 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

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 (PubChem CID 7361508) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID7361508
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-[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
SMILESC=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C21H24FN3O2S/c1-4-11-24(21(27)23(2)3)14-19(26)25-12-9-18-17(10-13-28-18)20(25)15-5-7-16(22)8-6-15/h4-8,10,13,20H,1,9,11-12,14H2,2-3H3/t20-/m1/s1
InChIKeyQWEJSCHDOPZTCX-HXUWFJFHSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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-[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-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42773762
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4001066
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 3570713
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 5024622
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4025948
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 42773761
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide
CID 3995306
N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 7226502
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide
CID 3927040
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 3915343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is QWEJSCHDOPZTCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-4-11-24(21(27)23(2)3)14-19(26)25-12-9-18-17(10-13-28-18)20(25)15-5-7-16(22)8-6-15/h4-8,10,13,20H,1,9,11-12,14H2,2-3H3/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7361508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).