3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea

C26H27N3O3S — CID 3910456

IUPAC3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C26H27N3O3S/c1-3-15-28(26(31)27-21-11-7-8-12-22(21)32-2)18-24(30)29-16-13-23-20(14-17-33-23)25(29)19-9-5-4-6-10-19/h3-12,14,17,25H,1,13,15-16,18H2,2H3,(H,27,31)
InChIKeyNPKFLVZQCCUVIW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.95
Rot. Bonds7

About 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea

3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea (PubChem CID 3910456) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea
PubChem CID3910456
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C26H27N3O3S/c1-3-15-28(26(31)27-21-11-7-8-12-22(21)32-2)18-24(30)29-16-13-23-20(14-17-33-23)25(29)19-9-5-4-6-10-19/h3-12,14,17,25H,1,13,15-16,18H2,2H3,(H,27,31)
InChIKeyNPKFLVZQCCUVIW-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea
CID 3347520
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-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 3921440
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
2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5034423
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
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-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
2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
CID 5040692
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea?
The IUPAC name of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea (CID 3910456) is 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea is C=CCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea?
The InChIKey is NPKFLVZQCCUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-15-28(26(31)27-21-11-7-8-12-22(21)32-2)18-24(30)29-16-13-23-20(14-17-33-23)25(29)19-9-5-4-6-10-19/h3-12,14,17,25H,1,13,15-16,18H2,2H3,(H,27,31).
What are the key properties of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea?
3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea has a molecular weight of 461.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea is sourced from PubChem (CID 3910456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).